CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192690_s0_p7 (2535110)

Formula C₃₀H₄₅N₉O₅

MW 611.74

InChIKey GXSIJTMFNRYHRZ-OHQUOUOMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.31

logP 2.1643

PSA 265.19

MR 166.842

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.67488

PM7_Total_Energy_ev -7432.97762

PM7_Electronic_Energy_ev -79173.98726

PM7_Dipole_Debye 42.1141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.282

PM7_LUMO_Energy_ev -5.411

PM7_COSMO_Area_square_ang 624.32

PM7_COSMO_Volue_cubic_ang 792.47

PM7_Electron_Affinity_ev 5.411

PM7_Ionization_Energy_ev 12.282

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -8.8465

PM7_Electronigativity_ev 8.8465

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 11.389981407364285

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-(4-carbamoylphenyl)propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)Cc2ccc(cc2)C(=O)N)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)Cc1ccc(cc1)C(=O)N)NC(=O)Cc1ccccc1

InChI 1/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/p+2/fC30H45N9O5/h31,36-39H,32-35H2/q+2

InChI_3D 1S/C30H44N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24,36H,4-6,9-10,15-18,31,34-35H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)/p+1/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,21,22,23,6,7,24,25,8,9,4,5,26,27,20,19,11,12,10,28,30,29,14,13,15,17,16,18,35,32,33,31,34,39,36,37,38,41,40,42,44,43/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s11s14;s12;;s21;;s21;s23;s22;s23;s15s25;s16s20;s17s24;d18;s13;s15;s18;s26;s14s30;s16s28;s17s29;s18s27;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s31;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.6289,6.2439,0;-6.6289,4.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6237,6.2439,0;-5.6237,4.5089,0;-7.1264,5.3764,0;0,2.0104,0;-5.116,5.3764,0;-8.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;-.866,7.5104,0;.134,7.5104,0;-3.2321,9.8764,0;-.866,6.5104,0;-3.2321,8.8764,0;1.134,7.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-8.6264,4.5104,0;-5.7321,9.7425,0;-2.366,13.3764,0;2.134,7.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;-8.6264,6.2425,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.8796,6.6766,0;-6.8796,4.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.375,6.6777,0;-5.375,4.0752,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-1.366,7.5104,0;-.866,8.0104,0;.134,7.0104,0;.134,8.0104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;-1.366,6.5104,0;-.366,6.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;1.134,7.0104,0;1.134,8.0104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.366,5.5104,0;-1.5,11.3764,0;-8.3764,4.0774,0;-9.1264,4.5104,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;2.134,7.0104,0;2.134,8.0104,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;-1.067,12.1264,0;2.634,7.5104,0;

Duplicates CHEMBL5192690_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.sdf

Formula	C₃₀H₄₅N₉O₅
MW	611.74
InChIKey	GXSIJTMFNRYHRZ-OHQUOUOMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.31
logP	2.1643
PSA	265.19
MR	166.842
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.67488
PM7_Total_Energy_ev	-7432.97762
PM7_Electronic_Energy_ev	-79173.98726
PM7_Dipole_Debye	42.1141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.282
PM7_LUMO_Energy_ev	-5.411
PM7_COSMO_Area_square_ang	624.32
PM7_COSMO_Volue_cubic_ang	792.47
PM7_Electron_Affinity_ev	5.411
PM7_Ionization_Energy_ev	12.282
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-8.8465
PM7_Electronigativity_ev	8.8465
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	11.389981407364285
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-(4-carbamoylphenyl)propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)Cc2ccc(cc2)C(=O)N)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)Cc1ccc(cc1)C(=O)N)NC(=O)Cc1ccccc1
InChI	1/C30H43N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,31H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)(H4,34,35,36)/p+2/fC30H45N9O5/h31,36-39H,32-35H2/q+2
InChI_3D	1S/C30H44N9O5/c31-15-5-4-9-23(37-25(40)18-19-7-2-1-3-8-19)28(43)39-24(17-20-11-13-21(14-12-20)26(32)41)29(44)38-22(27(33)42)10-6-16-36-30(34)35/h1-3,7-8,11-14,22-24,36H,4-6,9-10,15-18,31,34-35H2,(H2,32,41)(H2,33,42)(H,37,40)(H,38,44)(H,39,43)/p+1/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,21,22,23,6,7,24,25,8,9,4,5,26,27,20,19,11,12,10,28,30,29,14,13,15,17,16,18,35,32,33,31,34,39,36,37,38,41,40,42,44,43/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s11s14;s12;;s21;;s21;s23;s22;s23;s15s25;s16s20;s17s24;d18;s13;s15;s18;s26;s14s30;s16s28;s17s29;s18s27;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s31;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.6289,6.2439,0;-6.6289,4.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6237,6.2439,0;-5.6237,4.5089,0;-7.1264,5.3764,0;0,2.0104,0;-5.116,5.3764,0;-8.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;-.866,7.5104,0;.134,7.5104,0;-3.2321,9.8764,0;-.866,6.5104,0;-3.2321,8.8764,0;1.134,7.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-8.6264,4.5104,0;-5.7321,9.7425,0;-2.366,13.3764,0;2.134,7.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;-8.6264,6.2425,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.8796,6.6766,0;-6.8796,4.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.375,6.6777,0;-5.375,4.0752,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-1.366,7.5104,0;-.866,8.0104,0;.134,7.0104,0;.134,8.0104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;-1.366,6.5104,0;-.366,6.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;1.134,7.0104,0;1.134,8.0104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.366,5.5104,0;-1.5,11.3764,0;-8.3764,4.0774,0;-9.1264,4.5104,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;2.134,7.0104,0;2.134,8.0104,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;-1.067,12.1264,0;2.634,7.5104,0;
Duplicates	CHEMBL5192690_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192690_s0_p7.sdf