CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190002 (2532163)

Formula C₁₄H₁₁N₃O₃

MW 269.26

InChIKey VWLWMDNSPZUJAS-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.3019

PSA 98.07

MR 72.9741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.24392

PM7_Total_Energy_ev -3312.27348

PM7_Electronic_Energy_ev -21555.47215

PM7_Dipole_Debye 0.24597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 279.63

PM7_COSMO_Volue_cubic_ang 293.73

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.4508002086593637

OPENEYE_Name methyl 1-carbamoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)C(=O)N)C(=O)OC

Canonical_SMILES COC(=O)c1nc(C(=O)N)c2c(c1)c1ccccc1[nH]2

InChI 1/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,10,9,11,12,13,17,16,15,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s11;s10;;d10s11;s8s9;s12;d12;d13;s13s14;s1;s2;s3;s4;s5;s14;s14;s14;s16;s17;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.2571,2.6558,0;4.9782,-.7423,0;5.3373,-2.4367,0;4.6201,.9615,0;2.1552,2.0893,0;5.2351,2.8643,0;3.5874,3.3985,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.9655,-2.771,0;5.6716,-2.8084,0;5.709,-2.1023,0;2.1548,2.5893,0;5.5699,2.493,0;5.3893,3.34,0;

Duplicates CHEMBL5190002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.sdf

Formula	C₁₄H₁₁N₃O₃
MW	269.26
InChIKey	VWLWMDNSPZUJAS-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.3019
PSA	98.07
MR	72.9741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.24392
PM7_Total_Energy_ev	-3312.27348
PM7_Electronic_Energy_ev	-21555.47215
PM7_Dipole_Debye	0.24597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	279.63
PM7_COSMO_Volue_cubic_ang	293.73
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.4508002086593637
OPENEYE_Name	methyl 1-carbamoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)C(=O)N)C(=O)OC
Canonical_SMILES	COC(=O)c1nc(C(=O)N)c2c(c1)c1ccccc1[nH]2
InChI	1/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,10,9,11,12,13,17,16,15,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s11;s10;;d10s11;s8s9;s12;d12;d13;s13s14;s1;s2;s3;s4;s5;s14;s14;s14;s16;s17;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.2571,2.6558,0;4.9782,-.7423,0;5.3373,-2.4367,0;4.6201,.9615,0;2.1552,2.0893,0;5.2351,2.8643,0;3.5874,3.3985,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.9655,-2.771,0;5.6716,-2.8084,0;5.709,-2.1023,0;2.1548,2.5893,0;5.5699,2.493,0;5.3893,3.34,0;
Duplicates	CHEMBL5190002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190002.sdf