CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189568_s0_p7 (2531659)

Formula C₃₀H₄₈N₉O₄

MW 598.77

InChIKey UQEOSNIYGUXHKC-MFEAIXJRNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP 1.107

PSA 249.74

MR 167.678

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.25893

PM7_Total_Energy_ev -7169.06626

PM7_Electronic_Energy_ev -77816.12995

PM7_Dipole_Debye 22.44296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.594

PM7_LUMO_Energy_ev -6.523

PM7_COSMO_Area_square_ang 614.47

PM7_COSMO_Volue_cubic_ang 774.73

PM7_Electron_Affinity_ev 6.523

PM7_Ionization_Energy_ev 14.594

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -10.5585

PM7_Electronigativity_ev 10.5585

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 13.812652985999257

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-3-[4-(azaniumylmethyl)phenyl]-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]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[NH3+])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[NH3+])NC(=O)Cc1ccccc1

InChI 1/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/p+3/fC30H48N9O4/h31-32,36-39H,33-35H2/q+3

InChI_3D 1S/C30H46N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25,36H,4-6,9-10,15-19,31-32,34-35H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)/p+2/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,21,22,23,4,5,24,25,6,7,8,9,26,27,19,18,20,10,11,12,28,30,29,13,14,16,15,17,35,34,32,31,33,39,36,37,38,40,41,43,42/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;s12;;s21;;s21;s23;s22;s23;s14s25;s15s19;s16s24;d17;s14;s17;s20;s26;s13s30;s15s28;s16s29;s17s27;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;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;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,2.0104,0;0,10.0104,0;0,12.0208,0;0,4.0104,0;-2.5,6.1444,0;-1,8.0104,0;.866,6.5104,0;-7,6.2783,0;0,3.0104,0;0,9.0104,0;0,13.0208,0;2.866,5.5104,0;3.866,5.5104,0;-4.5,7.1444,0;1.866,5.5104,0;-3.5,7.1444,0;4.866,5.5104,0;-5.5,7.1444,0;-2.5,7.1444,0;0,8.0104,0;.866,5.5104,0;-6.5,5.4123,0;-3.366,5.6444,0;-8,6.2783,0;0,14.0208,0;5.866,5.5104,0;.866,4.5104,0;-1.5,7.1444,0;0,7.0104,0;-6.5,7.1444,0;-.866,4.5104,0;-1.634,5.6444,0;-1.5,8.8764,0;1.732,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3013,11.7618,0;1.3012,11.7618,0;.5,3.0104,0;-.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,13.0208,0;.5,13.0208,0;2.866,5.0104,0;2.866,6.0104,0;3.866,6.0104,0;3.866,5.0104,0;-4.5,6.6444,0;-4.5,7.6444,0;1.866,5.0104,0;1.866,6.0104,0;-3.5,7.6444,0;-3.5,6.6444,0;4.866,6.0104,0;4.866,5.0104,0;-5.5,6.6444,0;-5.5,7.6444,0;-2.5,7.6444,0;.5,8.0104,0;.366,5.5104,0;-6.75,4.9793,0;-3.799,5.8944,0;-3.366,5.1444,0;-8.25,6.7114,0;-8.25,5.8453,0;-.5,14.0208,0;.5,14.0208,0;5.866,6.0104,0;5.866,5.0104,0;1.299,4.2604,0;-1.25,6.7114,0;-.433,6.7604,0;-6.75,7.5774,0;-6,5.4123,0;0,14.5208,0;6.366,5.5104,0;

Duplicates CHEMBL5189568_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.sdf

Formula	C₃₀H₄₈N₉O₄
MW	598.77
InChIKey	UQEOSNIYGUXHKC-MFEAIXJRNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	1.107
PSA	249.74
MR	167.678
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.25893
PM7_Total_Energy_ev	-7169.06626
PM7_Electronic_Energy_ev	-77816.12995
PM7_Dipole_Debye	22.44296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.594
PM7_LUMO_Energy_ev	-6.523
PM7_COSMO_Area_square_ang	614.47
PM7_COSMO_Volue_cubic_ang	774.73
PM7_Electron_Affinity_ev	6.523
PM7_Ionization_Energy_ev	14.594
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-10.5585
PM7_Electronigativity_ev	10.5585
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	13.812652985999257
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-3-[4-(azaniumylmethyl)phenyl]-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]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[NH3+])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[NH3+])NC(=O)Cc1ccccc1
InChI	1/C30H45N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25H,4-6,9-10,15-19,31-32H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)(H4,34,35,36)/p+3/fC30H48N9O4/h31-32,36-39H,33-35H2/q+3
InChI_3D	1S/C30H46N9O4/c31-15-5-4-9-24(37-26(40)18-20-7-2-1-3-8-20)28(42)39-25(17-21-11-13-22(19-32)14-12-21)29(43)38-23(27(33)41)10-6-16-36-30(34)35/h1-3,7-8,11-14,23-25,36H,4-6,9-10,15-19,31-32,34-35H2,(H2,33,41)(H,37,40)(H,38,43)(H,39,42)/p+2/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,21,22,23,4,5,24,25,6,7,8,9,26,27,19,18,20,10,11,12,28,30,29,13,14,16,15,17,35,34,32,31,33,39,36,37,38,40,41,43,42/E:(2,3)(7,8)(11,12)(13,14)(34,35)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;s12;;s21;;s21;s23;s22;s23;s14s25;s15s19;s16s24;d17;s14;s17;s20;s26;s13s30;s15s28;s16s29;s17s27;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;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;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,2.0104,0;0,10.0104,0;0,12.0208,0;0,4.0104,0;-2.5,6.1444,0;-1,8.0104,0;.866,6.5104,0;-7,6.2783,0;0,3.0104,0;0,9.0104,0;0,13.0208,0;2.866,5.5104,0;3.866,5.5104,0;-4.5,7.1444,0;1.866,5.5104,0;-3.5,7.1444,0;4.866,5.5104,0;-5.5,7.1444,0;-2.5,7.1444,0;0,8.0104,0;.866,5.5104,0;-6.5,5.4123,0;-3.366,5.6444,0;-8,6.2783,0;0,14.0208,0;5.866,5.5104,0;.866,4.5104,0;-1.5,7.1444,0;0,7.0104,0;-6.5,7.1444,0;-.866,4.5104,0;-1.634,5.6444,0;-1.5,8.8764,0;1.732,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3013,11.7618,0;1.3012,11.7618,0;.5,3.0104,0;-.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,13.0208,0;.5,13.0208,0;2.866,5.0104,0;2.866,6.0104,0;3.866,6.0104,0;3.866,5.0104,0;-4.5,6.6444,0;-4.5,7.6444,0;1.866,5.0104,0;1.866,6.0104,0;-3.5,7.6444,0;-3.5,6.6444,0;4.866,6.0104,0;4.866,5.0104,0;-5.5,6.6444,0;-5.5,7.6444,0;-2.5,7.6444,0;.5,8.0104,0;.366,5.5104,0;-6.75,4.9793,0;-3.799,5.8944,0;-3.366,5.1444,0;-8.25,6.7114,0;-8.25,5.8453,0;-.5,14.0208,0;.5,14.0208,0;5.866,6.0104,0;5.866,5.0104,0;1.299,4.2604,0;-1.25,6.7114,0;-.433,6.7604,0;-6.75,7.5774,0;-6,5.4123,0;0,14.5208,0;6.366,5.5104,0;
Duplicates	CHEMBL5189568_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189568_s0_p7.sdf