CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03470_p0 (3749)

Formula C₂₇H₄₉N₉O₁₀S₂

MW 723.86

InChIKey PHDOXVGRXXAYEB-KZFPUILGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 37

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 19

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -9.95

logP -0.4386

PSA 390.87

MR 177.531

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.51835

PM7_Total_Energy_ev -8964.26785

PM7_Electronic_Energy_ev -105452.37289

PM7_Dipole_Debye 5.58987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 595.03

PM7_COSMO_Volue_cubic_ang 867.8

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.7905903948001924

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-[[2-[4-[3-[[2-[[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/f/h31-36,43,45H

InChI_3D 1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,43,45,44,46,47,48/E:(43,44)(45,46)/F:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,45,43,46,44,47,48/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;s15;;s15;s16;s17;s17;;;s5s22;s6s23;s7s13;s8s14;s26;s27;s5s11;s6s12;s3s18;s4s20;s1s24;s2s25;s19s21;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s22;s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s45;s46;s47;s48;/rC:;-13.8564,-1,0;-2.5981,4.2321,0;-11.2583,3.2321,0;-.866,2.2321,0;-12.9904,1.2321,0;-.634,-3.0981,0;-11.8564,-4.4641,0;-.5,-.866,0;-13.3564,-1.866,0;-1.7321,3.7321,0;-12.1244,2.7321,0;-1,-1.7321,0;-12.8564,-2.732,0;-5.1962,4.7321,0;-6.0622,5.2321,0;-9.5263,5.2321,0;-4.3301,4.2321,0;-6.9282,5.7321,0;-10.3923,4.7321,0;-8.6603,5.7321,0;.866,1.2321,0;-14.7224,.2321,0;0,1.7321,0;-13.8564,.7321,0;-1.5,-2.5981,0;-12.3564,-3.5981,0;-2,-3.4641,0;-11.4904,-3.0981,0;-.866,3.2321,0;-12.9904,2.2321,0;-3.4641,3.7321,0;-11.2583,4.2321,0;-.5,.866,0;-13.3564,-.134,0;-7.7942,6.2321,0;1,0,0;-14.8564,-1,0;-2.5981,5.2321,0;-10.3923,2.7321,0;-1.7321,1.7321,0;-12.1244,.7321,0;-.634,-4.0981,0;-10.8564,-4.4641,0;.2321,-2.5981,0;-12.3564,-5.3301,0;1.7321,.7321,0;-15.5885,-.2679,0;-.067,-1.116,0;-.933,-.616,0;-13.7894,-2.116,0;-12.9234,-1.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-11.8744,2.299,0;-12.3744,3.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.2894,-2.982,0;-12.4234,-2.482,0;-4.9462,5.1651,0;-5.4462,4.299,0;-6.3122,4.799,0;-5.8122,5.6651,0;-9.7763,5.6651,0;-9.2763,4.799,0;-4.0801,4.6651,0;-4.5801,3.799,0;-7.1782,5.299,0;-6.6782,6.1651,0;-10.1423,4.299,0;-10.6423,5.1651,0;-8.9103,6.1651,0;-8.4103,5.299,0;1.116,1.6651,0;.616,.799,0;-14.9724,.6651,0;-14.4724,-.201,0;.25,2.1651,0;-14.1064,1.1651,0;-1.933,-2.3481,0;-12.7894,-3.8481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-11.0574,-3.3481,0;-11.4904,-2.5981,0;-.433,3.4821,0;-13.4234,2.4821,0;-3.4641,3.2321,0;-11.6913,4.4821,0;-1,.866,0;-12.8564,-.134,0;-7.7942,6.7321,0;.6651,-2.8481,0;-12.1064,-5.7631,0;2.1651,.9821,0;-16.0215,-.0179,0;

Duplicates DB03470_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.sdf

Formula	C₂₇H₄₉N₉O₁₀S₂
MW	723.86
InChIKey	PHDOXVGRXXAYEB-KZFPUILGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	37
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	19
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-9.95
logP	-0.4386
PSA	390.87
MR	177.531
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.51835
PM7_Total_Energy_ev	-8964.26785
PM7_Electronic_Energy_ev	-105452.37289
PM7_Dipole_Debye	5.58987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	595.03
PM7_COSMO_Volue_cubic_ang	867.8
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.7905903948001924
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-[[2-[4-[3-[[2-[[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/f/h31-36,43,45H
InChI_3D	1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,43,45,44,46,47,48/E:(43,44)(45,46)/F:16,15,17,13,14,9,10,19,21,18,20,11,12,22,23,26,27,24,25,1,2,3,4,5,6,7,8,28,29,36,32,33,30,31,34,35,37,38,39,40,41,42,45,43,46,44,47,48/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;s15;;s15;s16;s17;s17;;;s5s22;s6s23;s7s13;s8s14;s26;s27;s5s11;s6s12;s3s18;s4s20;s1s24;s2s25;s19s21;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s22;s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s45;s46;s47;s48;/rC:;-13.8564,-1,0;-2.5981,4.2321,0;-11.2583,3.2321,0;-.866,2.2321,0;-12.9904,1.2321,0;-.634,-3.0981,0;-11.8564,-4.4641,0;-.5,-.866,0;-13.3564,-1.866,0;-1.7321,3.7321,0;-12.1244,2.7321,0;-1,-1.7321,0;-12.8564,-2.732,0;-5.1962,4.7321,0;-6.0622,5.2321,0;-9.5263,5.2321,0;-4.3301,4.2321,0;-6.9282,5.7321,0;-10.3923,4.7321,0;-8.6603,5.7321,0;.866,1.2321,0;-14.7224,.2321,0;0,1.7321,0;-13.8564,.7321,0;-1.5,-2.5981,0;-12.3564,-3.5981,0;-2,-3.4641,0;-11.4904,-3.0981,0;-.866,3.2321,0;-12.9904,2.2321,0;-3.4641,3.7321,0;-11.2583,4.2321,0;-.5,.866,0;-13.3564,-.134,0;-7.7942,6.2321,0;1,0,0;-14.8564,-1,0;-2.5981,5.2321,0;-10.3923,2.7321,0;-1.7321,1.7321,0;-12.1244,.7321,0;-.634,-4.0981,0;-10.8564,-4.4641,0;.2321,-2.5981,0;-12.3564,-5.3301,0;1.7321,.7321,0;-15.5885,-.2679,0;-.067,-1.116,0;-.933,-.616,0;-13.7894,-2.116,0;-12.9234,-1.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-11.8744,2.299,0;-12.3744,3.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.2894,-2.982,0;-12.4234,-2.482,0;-4.9462,5.1651,0;-5.4462,4.299,0;-6.3122,4.799,0;-5.8122,5.6651,0;-9.7763,5.6651,0;-9.2763,4.799,0;-4.0801,4.6651,0;-4.5801,3.799,0;-7.1782,5.299,0;-6.6782,6.1651,0;-10.1423,4.299,0;-10.6423,5.1651,0;-8.9103,6.1651,0;-8.4103,5.299,0;1.116,1.6651,0;.616,.799,0;-14.9724,.6651,0;-14.4724,-.201,0;.25,2.1651,0;-14.1064,1.1651,0;-1.933,-2.3481,0;-12.7894,-3.8481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-11.0574,-3.3481,0;-11.4904,-2.5981,0;-.433,3.4821,0;-13.4234,2.4821,0;-3.4641,3.2321,0;-11.6913,4.4821,0;-1,.866,0;-12.8564,-.134,0;-7.7942,6.7321,0;.6651,-2.8481,0;-12.1064,-5.7631,0;2.1651,.9821,0;-16.0215,-.0179,0;
Duplicates	DB03470_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03470_p0.sdf