CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189953 (2532097)

Formula C₂₁H₁₄ClN₅O₂

MW 403.83

InChIKey HLGGCJMCRNKGQE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 3.986

PSA 85.69

MR 111.725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.83894

PM7_Total_Energy_ev -4554.35539

PM7_Electronic_Energy_ev -36044.05354

PM7_Dipole_Debye 6.89083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.656

PM7_COSMO_Area_square_ang 386.91

PM7_COSMO_Volue_cubic_ang 435.99

PM7_Electron_Affinity_ev 1.656

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.4265

PM7_Electronigativity_ev 5.4265

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.9049068094417185

OPENEYE_Name 1-(4-chlorophenyl)-8-(6-methoxy-3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)Cl

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)Cl

InChI 1/C21H14ClN5O2/c1-29-18-9-3-13(11-23-18)12-2-8-17-16(10-12)20-19(21(28)24-17)25-26-27(20)15-6-4-14(22)5-7-15/h2-11H,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H14ClN5O2/c1-29-18-9-3-13(11-23-18)12-2-8-17-16(10-12)20-19(21(28)24-17)25-26-27(20)15-6-4-14(22)5-7-15/h2-11H,1H3,(H,24,28)

AuxInfo 1/1/N:21,1,2,6,7,3,4,5,8,9,10,11,12,16,14,13,15,19,18,17,20,29,22,26,23,24,25,27,28/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s5d13;s6d7;s13;d17;s8;s18;;s10d19;s18;d23;s14s17s24;s15s20;d20;s19s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s26;/rC:;-.8718,2.5031,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-3.4722,3.0018,0;-.36,6.0454,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.7371,3.5044,0;.8679,2.0134,0;-1.7351,.4992,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;

Duplicates CHEMBL5189953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.sdf

Formula	C₂₁H₁₄ClN₅O₂
MW	403.83
InChIKey	HLGGCJMCRNKGQE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	3.986
PSA	85.69
MR	111.725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.83894
PM7_Total_Energy_ev	-4554.35539
PM7_Electronic_Energy_ev	-36044.05354
PM7_Dipole_Debye	6.89083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.656
PM7_COSMO_Area_square_ang	386.91
PM7_COSMO_Volue_cubic_ang	435.99
PM7_Electron_Affinity_ev	1.656
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.4265
PM7_Electronigativity_ev	5.4265
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.9049068094417185
OPENEYE_Name	1-(4-chlorophenyl)-8-(6-methoxy-3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(cc5)Cl
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)Cl
InChI	1/C21H14ClN5O2/c1-29-18-9-3-13(11-23-18)12-2-8-17-16(10-12)20-19(21(28)24-17)25-26-27(20)15-6-4-14(22)5-7-15/h2-11H,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H14ClN5O2/c1-29-18-9-3-13(11-23-18)12-2-8-17-16(10-12)20-19(21(28)24-17)25-26-27(20)15-6-4-14(22)5-7-15/h2-11H,1H3,(H,24,28)
AuxInfo	1/1/N:21,1,2,6,7,3,4,5,8,9,10,11,12,16,14,13,15,19,18,17,20,29,22,26,23,24,25,27,28/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1d9;s2d10s11;s9;s3d4;s5d13;s6d7;s13;d17;s8;s18;;s10d19;s18;d23;s14s17s24;s15s20;d20;s19s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s26;/rC:;-.8718,2.5031,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-3.4722,3.0018,0;-.36,6.0454,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.7371,3.5044,0;.8679,2.0134,0;-1.7351,.4992,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;
Duplicates	CHEMBL5189953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189953.sdf