CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11996_s0_p7 (9725)

Formula C₃₀H₅₀N₉O₉

MW 680.78

InChIKey PSWFFKRAVBDQEG-FEJBZMFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.81

logP -0.6561

PSA 342.4

MR 177.535

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.88331

PM7_Total_Energy_ev -8690.25778

PM7_Electronic_Energy_ev -111289.14

PM7_Dipole_Debye 15.93224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -2.48

PM7_COSMO_Area_square_ang 545.05

PM7_COSMO_Volue_cubic_ang 792.73

PM7_Electron_Affinity_ev 2.48

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -6.737

PM7_Electronigativity_ev 6.737

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 5.330886657270378

OPENEYE_Name (3~{S})-3-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/p+1/fC30H50N9O9/h31-32,35-39H,33-34H2/q+1

InChI_3D 1S/C30H50N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,35,40H,3-7,12-15,31-34H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)/p+2/t19-,20-,21-,22-,24-/m0/s1

AuxInfo 1/1/N:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,44,47,41,42,40,43,45,48/E:(1,2)(8,9)(10,11)(33,34)(41,42)(47,48)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;;;s18;s18;s19;s19;s20;s7s17;s8s22;s9s21;s10;s12s16;s14s15s28;d13s23;s13;s13;s24;s26;s9s25;s8s27;s7s28;s10s29;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;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;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s46;s31;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.366,-1.366,0;-7.9641,-.134,0;-5.7321,-1,0;-1.5,-2.866,0;-5.9641,-2.866,0;1,-2,0;-10.3301,3.6961,0;-3.5,-3.866,0;-2.5,-4.866,0;0,-1,0;-5.0981,-2.366,0;-5.866,1.232,0;-9.8301,1.0981,0;-5,1.732,0;-6.7321,.732,0;-9.3301,.232,0;-10.3301,1.9641,0;-4.134,2.2321,0;-4.2321,-1.866,0;-8.8301,-.634,0;-6.2321,-.134,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-10.8301,2.8301,0;-10.8301,4.5622,0;-9.3301,3.6961,0;-3.268,2.7321,0;-8.3301,-1.5,0;-4.7321,-1,0;-7.0981,-.634,0;-2.5,-1.866,0;-1,-2,0;-3.366,-.366,0;-7.9641,.866,0;-6.2321,-1.866,0;-1,-3.7321,0;-5.9641,-3.866,0;1.5,-2.866,0;0,3.0104,0;-6.8301,-2.366,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-4.366,0;-3.5,-3.366,0;-4,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;.5,-1,0;-.5,-1,0;-4.8481,-2.799,0;-5.3481,-1.933,0;-5.616,.799,0;-6.116,1.6651,0;-9.3971,1.3481,0;-10.2631,.8481,0;-5.25,2.1651,0;-4.75,1.299,0;-7.1651,.482,0;-6.9821,1.1651,0;-9.7631,-.018,0;-8.8971,.482,0;-10.7631,1.7141,0;-9.8971,2.2141,0;-4.384,2.6651,0;-3.884,1.799,0;-3.9821,-2.299,0;-9.2631,-.884,0;-5.799,.116,0;-3,-2.866,0;0,-2.5,0;-2,-3.866,0;-11.3301,4.5622,0;-10.5801,4.9952,0;-9.0801,4.1292,0;-9.0801,3.2631,0;-3.518,3.1651,0;-3.018,2.299,0;-8.7631,-1.75,0;-7.8971,-1.25,0;-4.4821,-.567,0;-7.0981,-1.134,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-11.3301,2.8301,0;-2.8349,2.9821,0;-8.0801,-1.933,0;

Duplicates DB11996_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.sdf

Formula	C₃₀H₅₀N₉O₉
MW	680.78
InChIKey	PSWFFKRAVBDQEG-FEJBZMFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.81
logP	-0.6561
PSA	342.4
MR	177.535
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.88331
PM7_Total_Energy_ev	-8690.25778
PM7_Electronic_Energy_ev	-111289.14
PM7_Dipole_Debye	15.93224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-2.48
PM7_COSMO_Area_square_ang	545.05
PM7_COSMO_Volue_cubic_ang	792.73
PM7_Electron_Affinity_ev	2.48
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-6.737
PM7_Electronigativity_ev	6.737
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	5.330886657270378
OPENEYE_Name	(3~{S})-3-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/p+1/fC30H50N9O9/h31-32,35-39H,33-34H2/q+1
InChI_3D	1S/C30H50N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,35,40H,3-7,12-15,31-34H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)/p+2/t19-,20-,21-,22-,24-/m0/s1
AuxInfo	1/1/N:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,44,47,41,42,40,43,45,48/E:(1,2)(8,9)(10,11)(33,34)(41,42)(47,48)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;;;s18;s18;s19;s19;s20;s7s17;s8s22;s9s21;s10;s12s16;s14s15s28;d13s23;s13;s13;s24;s26;s9s25;s8s27;s7s28;s10s29;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;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;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s46;s31;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.366,-1.366,0;-7.9641,-.134,0;-5.7321,-1,0;-1.5,-2.866,0;-5.9641,-2.866,0;1,-2,0;-10.3301,3.6961,0;-3.5,-3.866,0;-2.5,-4.866,0;0,-1,0;-5.0981,-2.366,0;-5.866,1.232,0;-9.8301,1.0981,0;-5,1.732,0;-6.7321,.732,0;-9.3301,.232,0;-10.3301,1.9641,0;-4.134,2.2321,0;-4.2321,-1.866,0;-8.8301,-.634,0;-6.2321,-.134,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-10.8301,2.8301,0;-10.8301,4.5622,0;-9.3301,3.6961,0;-3.268,2.7321,0;-8.3301,-1.5,0;-4.7321,-1,0;-7.0981,-.634,0;-2.5,-1.866,0;-1,-2,0;-3.366,-.366,0;-7.9641,.866,0;-6.2321,-1.866,0;-1,-3.7321,0;-5.9641,-3.866,0;1.5,-2.866,0;0,3.0104,0;-6.8301,-2.366,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-4.366,0;-3.5,-3.366,0;-4,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;.5,-1,0;-.5,-1,0;-4.8481,-2.799,0;-5.3481,-1.933,0;-5.616,.799,0;-6.116,1.6651,0;-9.3971,1.3481,0;-10.2631,.8481,0;-5.25,2.1651,0;-4.75,1.299,0;-7.1651,.482,0;-6.9821,1.1651,0;-9.7631,-.018,0;-8.8971,.482,0;-10.7631,1.7141,0;-9.8971,2.2141,0;-4.384,2.6651,0;-3.884,1.799,0;-3.9821,-2.299,0;-9.2631,-.884,0;-5.799,.116,0;-3,-2.866,0;0,-2.5,0;-2,-3.866,0;-11.3301,4.5622,0;-10.5801,4.9952,0;-9.0801,4.1292,0;-9.0801,3.2631,0;-3.518,3.1651,0;-3.018,2.299,0;-8.7631,-1.75,0;-7.8971,-1.25,0;-4.4821,-.567,0;-7.0981,-1.134,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-11.3301,2.8301,0;-2.8349,2.9821,0;-8.0801,-1.933,0;
Duplicates	DB11996_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p7.sdf