CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11709_s0_p0_t0 (9411)

Formula C₃₅H₆₂N₁₄O₁₁S

MW 887.02

InChIKey AJLNZWYOJAWBCR-NQYXKMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 42

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 25

HB_Donor 14

HB_Acceptor 11

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -6.98

logP 1.7901

PSA 467.41

MR 222.844

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.54225

PM7_Total_Energy_ev -11171.54448

PM7_Electronic_Energy_ev -138225.04427

PM7_Dipole_Debye 14.52255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 833.22

PM7_COSMO_Volue_cubic_ang 1106.72

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.239629400487975

OPENEYE_Name (4~{S})-4-acetamido-5-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]amino]hex-5-enoic acid

SMILES C=C(C(CCC(=O)O)NC(=O)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CCSC)CCC(=O)O

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=C)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O

InChI 1/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/f/h38,40,42-43,45-49,52,54H,36-37,39,41H2

InChI_3D 1S/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t20-,21-,22-,23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,57,59,58,60,52,55,54,53,56,61/E:(38,39)(40,41)(52,53)(54,55)/F:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,59,57,60,58,52,55,54,53,56,61/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;;;;s3;;s4;s10;s11;s16;s17;s18;;;s22;s23;;s22;s23;s26;s2s20;s5s24;s6s19;s7s21;s8s25;s9s26;w12;w13;s4;s5;s12;s13;s2s33;s3s30;s8s31;s9s32;s6s34;s7s35;s12s27;s13s28;d3;d4;d5;d6;d7;d8;d9;d10;d11;s10;s11;s15s29;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s59;s60;/rC:;1,0,0;1.5,2.5981,0;1.7679,-6.5981,0;-1.9641,-4.3301,0;1.7679,-2.5981,0;.134,-1.2321,0;.5359,-3.4641,0;.2679,-2.7321,0;4.0981,-.634,0;3.5981,-3.2321,0;-1.8301,-8.8301,0;-2.9641,.866,0;2,3.4641,0;-4.7321,-2.732,0;1.7679,-5.5981,0;3.2321,-.134,0;2.7321,-2.7321,0;1.7679,-4.5981,0;2.366,.366,0;1.866,-2.2321,0;-.9641,-6.3301,0;-.9641,-.866,0;-.9641,-5.3301,0;-.4641,-1.7321,0;-1.7321,-2.7321,0;-.9641,-7.3301,0;-1.4641,0,0;-2.7321,-2.732,0;1.5,.866,0;-.9641,-4.3301,0;1.7679,-3.5981,0;1,-1.7321,0;.0359,-2.5981,0;-.7321,-2.7321,0;-1.8301,-9.8301,0;-3.4641,0,0;2.634,-7.0981,0;-2.4641,-5.1962,0;-2.6962,-8.3301,0;-3.4641,1.7321,0;1.5,-.866,0;2,1.7321,0;.0359,-4.3301,0;.7679,-3.5981,0;.9019,-2.0981,0;-.7321,-1.7321,0;-.9641,-8.3301,0;-1.9641,.866,0;.5,2.5981,0;.9019,-7.0981,0;-2.4641,-3.4641,0;2.634,-2.0981,0;.134,-.2321,0;1.5359,-3.4641,0;.7679,-1.866,0;4.0981,-1.634,0;3.5981,-4.2321,0;4.9641,-.134,0;4.4641,-2.7321,0;-3.7321,-2.732,0;-.25,-.433,0;-.25,.433,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;-4.7321,-2.232,0;-4.7321,-3.232,0;-5.2321,-2.732,0;2.2679,-5.5981,0;1.2679,-5.5981,0;3.4821,.299,0;2.9821,-.567,0;2.4821,-3.1651,0;2.9821,-2.299,0;2.2679,-4.5981,0;1.2679,-4.5981,0;2.616,.799,0;2.116,-.067,0;1.616,-2.6651,0;2.116,-1.799,0;-1.4641,-6.3301,0;-.4641,-6.3301,0;-1.3971,-1.116,0;-.5311,-.616,0;-1.4641,-5.3301,0;-.4641,-5.3301,0;-.0311,-1.4821,0;-.8971,-1.9821,0;-1.7321,-3.2321,0;-1.7321,-2.2321,0;-1.4641,-7.3301,0;-.4641,-7.3301,0;-1.8971,-.25,0;-1.0311,.25,0;-2.7321,-2.232,0;-2.7321,-3.232,0;1.067,1.116,0;-.9641,-3.8301,0;2.2679,-3.5981,0;.75,-2.1651,0;-.3971,-2.8481,0;-.7321,-3.2321,0;-1.3971,-10.0801,0;-3.2141,-.433,0;3.067,-6.8481,0;2.634,-7.5981,0;-2.2141,-5.6292,0;-2.9641,-5.1962,0;-3.1292,-8.5801,0;-2.6962,-7.8301,0;-3.9641,1.7321,0;-3.2141,2.1651,0;2,-.866,0;2.5,1.7321,0;.2859,-4.7631,0;.5179,-4.0311,0;.9019,-1.5981,0;-1.1651,-1.4821,0;-.5311,-8.5801,0;-1.7141,1.299,0;5.3971,-.384,0;4.8971,-2.9821,0;

Duplicates DB11709_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.sdf

Formula	C₃₅H₆₂N₁₄O₁₁S
MW	887.02
InChIKey	AJLNZWYOJAWBCR-NQYXKMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	42
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	25
HB_Donor	14
HB_Acceptor	11
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-6.98
logP	1.7901
PSA	467.41
MR	222.844
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.54225
PM7_Total_Energy_ev	-11171.54448
PM7_Electronic_Energy_ev	-138225.04427
PM7_Dipole_Debye	14.52255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	833.22
PM7_COSMO_Volue_cubic_ang	1106.72
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.239629400487975
OPENEYE_Name	(4~{S})-4-acetamido-5-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]amino]hex-5-enoic acid
SMILES	C=C(C(CCC(=O)O)NC(=O)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CCSC)CCC(=O)O
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=C)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O
InChI	1/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/f/h38,40,42-43,45-49,52,54H,36-37,39,41H2
InChI_3D	1S/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t20-,21-,22-,23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,57,59,58,60,52,55,54,53,56,61/E:(38,39)(40,41)(52,53)(54,55)/F:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,59,57,60,58,52,55,54,53,56,61/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;;;;s3;;s4;s10;s11;s16;s17;s18;;;s22;s23;;s22;s23;s26;s2s20;s5s24;s6s19;s7s21;s8s25;s9s26;w12;w13;s4;s5;s12;s13;s2s33;s3s30;s8s31;s9s32;s6s34;s7s35;s12s27;s13s28;d3;d4;d5;d6;d7;d8;d9;d10;d11;s10;s11;s15s29;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s59;s60;/rC:;1,0,0;1.5,2.5981,0;1.7679,-6.5981,0;-1.9641,-4.3301,0;1.7679,-2.5981,0;.134,-1.2321,0;.5359,-3.4641,0;.2679,-2.7321,0;4.0981,-.634,0;3.5981,-3.2321,0;-1.8301,-8.8301,0;-2.9641,.866,0;2,3.4641,0;-4.7321,-2.732,0;1.7679,-5.5981,0;3.2321,-.134,0;2.7321,-2.7321,0;1.7679,-4.5981,0;2.366,.366,0;1.866,-2.2321,0;-.9641,-6.3301,0;-.9641,-.866,0;-.9641,-5.3301,0;-.4641,-1.7321,0;-1.7321,-2.7321,0;-.9641,-7.3301,0;-1.4641,0,0;-2.7321,-2.732,0;1.5,.866,0;-.9641,-4.3301,0;1.7679,-3.5981,0;1,-1.7321,0;.0359,-2.5981,0;-.7321,-2.7321,0;-1.8301,-9.8301,0;-3.4641,0,0;2.634,-7.0981,0;-2.4641,-5.1962,0;-2.6962,-8.3301,0;-3.4641,1.7321,0;1.5,-.866,0;2,1.7321,0;.0359,-4.3301,0;.7679,-3.5981,0;.9019,-2.0981,0;-.7321,-1.7321,0;-.9641,-8.3301,0;-1.9641,.866,0;.5,2.5981,0;.9019,-7.0981,0;-2.4641,-3.4641,0;2.634,-2.0981,0;.134,-.2321,0;1.5359,-3.4641,0;.7679,-1.866,0;4.0981,-1.634,0;3.5981,-4.2321,0;4.9641,-.134,0;4.4641,-2.7321,0;-3.7321,-2.732,0;-.25,-.433,0;-.25,.433,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;-4.7321,-2.232,0;-4.7321,-3.232,0;-5.2321,-2.732,0;2.2679,-5.5981,0;1.2679,-5.5981,0;3.4821,.299,0;2.9821,-.567,0;2.4821,-3.1651,0;2.9821,-2.299,0;2.2679,-4.5981,0;1.2679,-4.5981,0;2.616,.799,0;2.116,-.067,0;1.616,-2.6651,0;2.116,-1.799,0;-1.4641,-6.3301,0;-.4641,-6.3301,0;-1.3971,-1.116,0;-.5311,-.616,0;-1.4641,-5.3301,0;-.4641,-5.3301,0;-.0311,-1.4821,0;-.8971,-1.9821,0;-1.7321,-3.2321,0;-1.7321,-2.2321,0;-1.4641,-7.3301,0;-.4641,-7.3301,0;-1.8971,-.25,0;-1.0311,.25,0;-2.7321,-2.232,0;-2.7321,-3.232,0;1.067,1.116,0;-.9641,-3.8301,0;2.2679,-3.5981,0;.75,-2.1651,0;-.3971,-2.8481,0;-.7321,-3.2321,0;-1.3971,-10.0801,0;-3.2141,-.433,0;3.067,-6.8481,0;2.634,-7.5981,0;-2.2141,-5.6292,0;-2.9641,-5.1962,0;-3.1292,-8.5801,0;-2.6962,-7.8301,0;-3.9641,1.7321,0;-3.2141,2.1651,0;2,-.866,0;2.5,1.7321,0;.2859,-4.7631,0;.5179,-4.0311,0;.9019,-1.5981,0;-1.1651,-1.4821,0;-.5311,-8.5801,0;-1.7141,1.299,0;5.3971,-.384,0;4.8971,-2.9821,0;
Duplicates	DB11709_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t0.sdf