CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187692 (2529618)

Formula C₂₇H₁₉N₅O₂

MW 445.48

InChIKey APPRUQNMTPIDEX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.77

logP 4.9996

PSA 85.69

MR 132.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.35308

PM7_Total_Energy_ev -5091.67324

PM7_Electronic_Energy_ev -44415.26117

PM7_Dipole_Debye 8.47994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 446.03

PM7_COSMO_Volue_cubic_ang 507.84

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.6720295353111054

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

SMILES c1ccc(cc1)c2ccc(cc2)n3c4c5cc(ccc5[nH]c(=O)c4nn3)c6ccc(nc6)OC

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)c1ccccc1

InChI 1/C27H19N5O2/c1-34-24-14-10-20(16-28-24)19-9-13-23-22(15-19)26-25(27(33)29-23)30-31-32(26)21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-16H,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H19N5O2/c1-34-24-14-10-20(16-28-24)19-9-13-23-22(15-19)26-25(27(33)29-23)30-31-32(26)21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-16H,1H3,(H,29,33)

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,20,22,25,24,23,26,28,32,29,30,31,33,34/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;d9;;;d4s5;s6d7s16;s8d14;s9d15s18;s14;s10d11;s12d20;s20;d23;s13;s24;;s15d25;s24;d29;s21s23s30;s22s26;d26;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s32;/rC:-1.7005,7.5437,0;-.7223,7.7513,0;-2.0153,6.5945,0;-.052,7.0022,0;-1.3451,5.8453,0;1.2849,5.5078,0;-.0081,4.3509,0;;-.8718,2.5031,0;1.9552,4.7586,0;.6621,3.6018,0;.8679,-.4978,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;-.36,6.0454,0;.3067,5.3001,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;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;-2.0339,7.9163,0;-.5669,8.2266,0;-2.5049,6.4928,0;.4371,7.106,0;-1.5025,5.3708,0;1.4403,5.983,0;-.4976,4.2492,0;-.4327,-.2506,0;-.4392,2.7537,0;2.4443,4.8625,0;.5047,3.1272,0;.8677,-.9978,0;-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 CHEMBL5187692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.sdf

Formula	C₂₇H₁₉N₅O₂
MW	445.48
InChIKey	APPRUQNMTPIDEX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.77
logP	4.9996
PSA	85.69
MR	132.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.35308
PM7_Total_Energy_ev	-5091.67324
PM7_Electronic_Energy_ev	-44415.26117
PM7_Dipole_Debye	8.47994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	446.03
PM7_COSMO_Volue_cubic_ang	507.84
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.6720295353111054
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-1-(4-phenylphenyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1ccc(cc1)c2ccc(cc2)n3c4c5cc(ccc5[nH]c(=O)c4nn3)c6ccc(nc6)OC
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(cc1)c1ccccc1
InChI	1/C27H19N5O2/c1-34-24-14-10-20(16-28-24)19-9-13-23-22(15-19)26-25(27(33)29-23)30-31-32(26)21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-16H,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H19N5O2/c1-34-24-14-10-20(16-28-24)19-9-13-23-22(15-19)26-25(27(33)29-23)30-31-32(26)21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-16H,1H3,(H,29,33)
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,20,22,25,24,23,26,28,32,29,30,31,33,34/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;d9;;;d4s5;s6d7s16;s8d14;s9d15s18;s14;s10d11;s12d20;s20;d23;s13;s24;;s15d25;s24;d29;s21s23s30;s22s26;d26;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s32;/rC:-1.7005,7.5437,0;-.7223,7.7513,0;-2.0153,6.5945,0;-.052,7.0022,0;-1.3451,5.8453,0;1.2849,5.5078,0;-.0081,4.3509,0;;-.8718,2.5031,0;1.9552,4.7586,0;.6621,3.6018,0;.8679,-.4978,0;-1.7371,3.0044,0;.8679,1.5134,0;-1.7373,.9992,0;-.36,6.0454,0;.3067,5.3001,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;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;-2.0339,7.9163,0;-.5669,8.2266,0;-2.5049,6.4928,0;.4371,7.106,0;-1.5025,5.3708,0;1.4403,5.983,0;-.4976,4.2492,0;-.4327,-.2506,0;-.4392,2.7537,0;2.4443,4.8625,0;.5047,3.1272,0;.8677,-.9978,0;-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	CHEMBL5187692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187692.sdf