CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195595_t0 (2538332)

Formula C₂₃H₂₅N₃O₈

MW 471.47

InChIKey NBUHUJNHILRCAK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 4.2443

PSA 137.68

MR 123.274

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.08094

PM7_Total_Energy_ev -6079.49658

PM7_Electronic_Energy_ev -52602.06953

PM7_Dipole_Debye 8.22495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 459.56

PM7_COSMO_Volue_cubic_ang 545.59

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.1996325997248967

OPENEYE_Name (4,5-dimethoxy-2-nitro-phenyl)methyl 3-(2-acetamidoethyl)-5-methoxy-indole-1-carboxylate

SMILES c1cc(cc2c1n(cc2CCNC(=O)C)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C)cn2C(=O)OCc1cc(OC)c(cc1[N](=O)O)OC

InChI 1/C23H25N3O8/c1-14(27)24-8-7-15-12-25(19-6-5-17(31-2)10-18(15)19)23(28)34-13-16-9-21(32-3)22(33-4)11-20(16)26(29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H26N3O8/c1-14(27)24-8-7-15-12-25(19-6-5-17(31-2)10-18(15)19)23(28)34-13-16-9-21(32-3)22(33-4)11-20(16)26(29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,27)(H,29,30)

AuxInfo 1/1/N:17,18,19,20,2,1,21,23,4,3,5,6,22,15,9,8,12,7,10,11,13,14,16,25,24,26,28,29,27,30,31,32,33,34/E:(29,30)/F:m/E:m/CRV:26.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4;d6s7;s1d7;d5s8;s2d3;s4;s5d13;;;s15;;;;s9;s8;s21;s6s10s16;s15s23;s11;s26;d15;d16;d26;s12s18;s13s19;s14s20;s16s22;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.2804,5.6544,0;4.2411,6.0743,0;3.2858,.5023,0;1.736,-.0012,0;2.9517,4.9132,0;2.6938,-.3125,0;1.736,1.0058,0;3.9305,5.1183,0;;2.591,6.6104,0;3.5729,6.8252,0;4.5988,-3.3737,0;3.0028,2.268,0;4.9078,-4.3247,0;-.8639,-1.5013,0;.9421,7.1408,0;4.8601,7.9842,0;3.0028,-1.2636,0;2.6427,3.9622,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.5985,4.3742,0;5.577,4.5807,0;5.268,-2.6306,0;3.981,2.4759,0;4.2881,3.4236,0;-.8653,-.5013,0;1.9196,7.3516,0;3.8819,7.7763,0;2.3337,3.0111,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;1.7914,5.5498,0;4.7304,6.1768,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.0475,6.652,0;.8367,7.6296,0;.4534,7.0354,0;4.964,7.4951,0;4.7561,8.4733,0;5.3491,8.0882,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.1671,4.1167,0;3.1182,3.8077,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;

Duplicates CHEMBL5195595_t0;CHEMBL5195595_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.sdf

Formula	C₂₃H₂₅N₃O₈
MW	471.47
InChIKey	NBUHUJNHILRCAK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	4.2443
PSA	137.68
MR	123.274
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.08094
PM7_Total_Energy_ev	-6079.49658
PM7_Electronic_Energy_ev	-52602.06953
PM7_Dipole_Debye	8.22495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	459.56
PM7_COSMO_Volue_cubic_ang	545.59
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.1996325997248967
OPENEYE_Name	(4,5-dimethoxy-2-nitro-phenyl)methyl 3-(2-acetamidoethyl)-5-methoxy-indole-1-carboxylate
SMILES	c1cc(cc2c1n(cc2CCNC(=O)C)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C)cn2C(=O)OCc1cc(OC)c(cc1[N](=O)O)OC
InChI	1/C23H25N3O8/c1-14(27)24-8-7-15-12-25(19-6-5-17(31-2)10-18(15)19)23(28)34-13-16-9-21(32-3)22(33-4)11-20(16)26(29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H26N3O8/c1-14(27)24-8-7-15-12-25(19-6-5-17(31-2)10-18(15)19)23(28)34-13-16-9-21(32-3)22(33-4)11-20(16)26(29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,27)(H,29,30)
AuxInfo	1/1/N:17,18,19,20,2,1,21,23,4,3,5,6,22,15,9,8,12,7,10,11,13,14,16,25,24,26,28,29,27,30,31,32,33,34/E:(29,30)/F:m/E:m/CRV:26.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4;d6s7;s1d7;d5s8;s2d3;s4;s5d13;;;s15;;;;s9;s8;s21;s6s10s16;s15s23;s11;s26;d15;d16;d26;s12s18;s13s19;s14s20;s16s22;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.2804,5.6544,0;4.2411,6.0743,0;3.2858,.5023,0;1.736,-.0012,0;2.9517,4.9132,0;2.6938,-.3125,0;1.736,1.0058,0;3.9305,5.1183,0;;2.591,6.6104,0;3.5729,6.8252,0;4.5988,-3.3737,0;3.0028,2.268,0;4.9078,-4.3247,0;-.8639,-1.5013,0;.9421,7.1408,0;4.8601,7.9842,0;3.0028,-1.2636,0;2.6427,3.9622,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.5985,4.3742,0;5.577,4.5807,0;5.268,-2.6306,0;3.981,2.4759,0;4.2881,3.4236,0;-.8653,-.5013,0;1.9196,7.3516,0;3.8819,7.7763,0;2.3337,3.0111,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;1.7914,5.5498,0;4.7304,6.1768,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.0475,6.652,0;.8367,7.6296,0;.4534,7.0354,0;4.964,7.4951,0;4.7561,8.4733,0;5.3491,8.0882,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.1671,4.1167,0;3.1182,3.8077,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5195595_t0;CHEMBL5195595_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195595_t0.sdf