CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185827 (2527630)

Formula C₂₀H₁₃N₃O₂

MW 327.34

InChIKey HXKHQONVLOTGLB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.5626

PSA 81.77

MR 97.8517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.64629

PM7_Total_Energy_ev -3780.10835

PM7_Electronic_Energy_ev -28325.99266

PM7_Dipole_Debye 5.67112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 330.59

PM7_COSMO_Volue_cubic_ang 365.14

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.853452584518992

OPENEYE_Name 1-(1~{H}-indol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4c[nH]c5c4cccc5)C(=O)O

Canonical_SMILES OC(=O)c1nc(c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2

InChI 1/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)/f/h24H

InChI_3D 1S/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)

AuxInfo 1/1/N:2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,22,23,21,24,25/E:(24,25)/F:2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,22,23,21,25,24/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s9;s19;s18d19;s10s16;s15s17;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;/rC:;6.9507,2.97,0;-.3143,.9606,0;6.95,3.9758,0;.9816,-.2059,0;6.083,2.4716,0;.3605,1.7075,0;6.0817,4.4832,0;3.3258,-.2052,0;3.6645,3.4702,0;1.6513,.5386,0;5.2147,2.9677,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;7.3835,2.7196,0;-.8034,1.0645,0;7.3836,4.2248,0;1.1369,-.6812,0;6.0836,1.9716,0;.2068,2.1833,0;6.0814,4.9832,0;3.1701,-.6803,0;3.1645,3.4699,0;4.1012,4.7606,0;2.1548,2.5893,0;6.2908,-.9067,0;

Duplicates CHEMBL5185827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.sdf

Formula	C₂₀H₁₃N₃O₂
MW	327.34
InChIKey	HXKHQONVLOTGLB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.5626
PSA	81.77
MR	97.8517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.64629
PM7_Total_Energy_ev	-3780.10835
PM7_Electronic_Energy_ev	-28325.99266
PM7_Dipole_Debye	5.67112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	330.59
PM7_COSMO_Volue_cubic_ang	365.14
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.853452584518992
OPENEYE_Name	1-(1~{H}-indol-3-yl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4c[nH]c5c4cccc5)C(=O)O
Canonical_SMILES	OC(=O)c1nc(c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2
InChI	1/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)/f/h24H
InChI_3D	1S/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)
AuxInfo	1/1/N:2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,22,23,21,24,25/E:(24,25)/F:2,1,4,3,5,6,8,7,9,10,11,12,13,14,16,15,19,17,18,20,22,23,21,25,24/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s9;s19;s18d19;s10s16;s15s17;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;/rC:;6.9507,2.97,0;-.3143,.9606,0;6.95,3.9758,0;.9816,-.2059,0;6.083,2.4716,0;.3605,1.7075,0;6.0817,4.4832,0;3.3258,-.2052,0;3.6645,3.4702,0;1.6513,.5386,0;5.2147,2.9677,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;7.3835,2.7196,0;-.8034,1.0645,0;7.3836,4.2248,0;1.1369,-.6812,0;6.0836,1.9716,0;.2068,2.1833,0;6.0814,4.9832,0;3.1701,-.6803,0;3.1645,3.4699,0;4.1012,4.7606,0;2.1548,2.5893,0;6.2908,-.9067,0;
Duplicates	CHEMBL5185827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185827.sdf