CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189725 (2531838)

Formula C₂₁H₁₅N₃O₄

MW 373.37

InChIKey IZJWZSCOWVEULO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 4.2768

PSA 111.23

MR 106.367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.57603

PM7_Total_Energy_ev -4520.50688

PM7_Electronic_Energy_ev -35128.06604

PM7_Dipole_Debye 2.33733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 362.25

PM7_COSMO_Volue_cubic_ang 409.48

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 3.1596541963015645

OPENEYE_Name 1-(6-hydroxy-1~{H}-indol-3-yl)-6-methoxy-9~{H}-pyrido[3,4-b]indole-4-carboxylic acid

SMILES c1cc(cc2c1c(c[nH]2)c3c4c(c5cc(ccc5[nH]4)OC)c(cn3)C(=O)O)O

Canonical_SMILES COc1ccc2c(c1)c1c(cnc(c1[nH]2)c1c[nH]c2c1ccc(c2)O)C(=O)O

InChI 1/C21H15N3O4/c1-28-11-3-5-16-13(7-11)18-15(21(26)27)9-23-19(20(18)24-16)14-8-22-17-6-10(25)2-4-12(14)17/h2-9,22,24-25H,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H15N3O4/c1-28-11-3-5-16-13(7-11)18-15(21(26)27)9-23-19(20(18)24-16)14-8-22-17-6-10(25)2-4-12(14)17/h2-9,22,24-25H,1H3,(H,26,27)

AuxInfo 1/1/N:21,3,4,1,2,6,5,8,7,18,17,9,10,12,13,14,15,11,19,16,20,23,22,24,26,25,27,28/E:(26,27)/F:21,3,4,1,2,6,5,8,7,18,17,9,10,12,13,14,15,11,19,16,20,23,22,24,26,27,25,28/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s5;s10;d8s9;d7s11;s2d10;s6d9;d11;s4d5;s3d6;s12s16;s13;;s7d19;s8s15;s14s16;d20;s18;s20;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s23;s24;s26;s27;/rC:6.083,2.4716,0;.3605,1.7075,0;6.9507,2.97,0;-.3143,.9606,0;.9816,-.2059,0;6.0817,4.4832,0;4.3095,.0013,0;3.6645,3.4702,0;5.2147,2.9677,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;3.3258,-.2052,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;;6.95,3.9758,0;3.9487,1.7045,0;3.0145,-1.1555,0;-1.646,-.5391,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;2.0358,-1.361,0;7.8172,4.4738,0;3.6818,-1.9003,0;-.6674,-.7447,0;6.0836,1.9716,0;.2068,2.1833,0;7.3835,2.7196,0;-.8034,1.0645,0;1.1369,-.6812,0;6.0814,4.9832,0;4.6438,-.3705,0;3.1646,3.4699,0;-1.7488,-1.0284,0;-1.5432,-.0498,0;-2.1353,-.4363,0;4.1012,4.7606,0;2.1548,2.5893,0;8.2496,4.2228,0;3.5261,-2.3754,0;

Duplicates CHEMBL5189725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.sdf

Formula	C₂₁H₁₅N₃O₄
MW	373.37
InChIKey	IZJWZSCOWVEULO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	4.2768
PSA	111.23
MR	106.367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.57603
PM7_Total_Energy_ev	-4520.50688
PM7_Electronic_Energy_ev	-35128.06604
PM7_Dipole_Debye	2.33733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	362.25
PM7_COSMO_Volue_cubic_ang	409.48
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	3.1596541963015645
OPENEYE_Name	1-(6-hydroxy-1~{H}-indol-3-yl)-6-methoxy-9~{H}-pyrido[3,4-b]indole-4-carboxylic acid
SMILES	c1cc(cc2c1c(c[nH]2)c3c4c(c5cc(ccc5[nH]4)OC)c(cn3)C(=O)O)O
Canonical_SMILES	COc1ccc2c(c1)c1c(cnc(c1[nH]2)c1c[nH]c2c1ccc(c2)O)C(=O)O
InChI	1/C21H15N3O4/c1-28-11-3-5-16-13(7-11)18-15(21(26)27)9-23-19(20(18)24-16)14-8-22-17-6-10(25)2-4-12(14)17/h2-9,22,24-25H,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H15N3O4/c1-28-11-3-5-16-13(7-11)18-15(21(26)27)9-23-19(20(18)24-16)14-8-22-17-6-10(25)2-4-12(14)17/h2-9,22,24-25H,1H3,(H,26,27)
AuxInfo	1/1/N:21,3,4,1,2,6,5,8,7,18,17,9,10,12,13,14,15,11,19,16,20,23,22,24,26,25,27,28/E:(26,27)/F:21,3,4,1,2,6,5,8,7,18,17,9,10,12,13,14,15,11,19,16,20,23,22,24,26,27,25,28/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s5;s10;d8s9;d7s11;s2d10;s6d9;d11;s4d5;s3d6;s12s16;s13;;s7d19;s8s15;s14s16;d20;s18;s20;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s23;s24;s26;s27;/rC:6.083,2.4716,0;.3605,1.7075,0;6.9507,2.97,0;-.3143,.9606,0;.9816,-.2059,0;6.0817,4.4832,0;4.3095,.0013,0;3.6645,3.4702,0;5.2147,2.9677,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;3.3258,-.2052,0;1.3429,1.4971,0;5.214,3.9747,0;2.9705,1.497,0;;6.95,3.9758,0;3.9487,1.7045,0;3.0145,-1.1555,0;-1.646,-.5391,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;2.0358,-1.361,0;7.8172,4.4738,0;3.6818,-1.9003,0;-.6674,-.7447,0;6.0836,1.9716,0;.2068,2.1833,0;7.3835,2.7196,0;-.8034,1.0645,0;1.1369,-.6812,0;6.0814,4.9832,0;4.6438,-.3705,0;3.1646,3.4699,0;-1.7488,-1.0284,0;-1.5432,-.0498,0;-2.1353,-.4363,0;4.1012,4.7606,0;2.1548,2.5893,0;8.2496,4.2228,0;3.5261,-2.3754,0;
Duplicates	CHEMBL5189725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189725.sdf