CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193733 (2536271)

Formula C₂₁H₁₈Cl₃N₃

MW 418.75

InChIKey IVGOQWHFCWNXEF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 6.9305

PSA 37.81

MR 113.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.33929

PM7_Total_Energy_ev -4181.02957

PM7_Electronic_Energy_ev -33526.19372

PM7_Dipole_Debye 2.72809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 401.47

PM7_COSMO_Volue_cubic_ang 457.13

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.5847853292635405

OPENEYE_Name 2-chloro-6-(3,4-dichlorophenyl)-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine

SMILES c1cc2c(cc1c3ccc(c(c3)Cl)Cl)c(nc(n2)Cl)NC4CC5CCC4C5

Canonical_SMILES Clc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccc(c(c1)Cl)Cl

InChI 1/C21H18Cl3N3/c22-16-5-3-13(10-17(16)23)12-4-6-18-15(9-12)20(27-21(24)26-18)25-19-8-11-1-2-14(19)7-11/h3-6,9-11,14,19H,1-2,7-8H2,(H,25,26,27)/f/h25H

InChI_3D 1S/C21H18Cl3N3/c22-16-5-3-13(10-17(16)23)12-4-6-18-15(9-12)20(27-21(24)26-18)25-19-8-11-1-2-14(19)7-11/h3-6,9-11,14,19H,1-2,7-8H2,(H,25,26,27)/t11-,14+,19+/m0/s1

AuxInfo 1/1/N:15,16,2,1,4,3,17,18,5,6,19,8,9,20,7,11,12,10,21,13,14,25,26,27,24,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNClClClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6s8;s3d7;s4;s6d11;s7;;;s15;;;s15s17s18;s16s17;s18s20;s10d14;d13s14;s13s21;s11;s12;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;/rC:0,1.0056,0;-.8653,-1.5013,0;.8679,1.5135,0;-1.7284,-2.0063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6004,-1.5063,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4635,-2.0114,0;-3.4767,-.0037,0;4.3394,1.5082,0;-.4337,1.2543,0;-.4315,-1.75,0;.8679,2.0135,0;-1.7262,-2.5063,0;.8677,-.9977,0;-1.7373,.4988,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;2.1707,-1.7489,0;

Duplicates CHEMBL5193733

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.sdf

Formula	C₂₁H₁₈Cl₃N₃
MW	418.75
InChIKey	IVGOQWHFCWNXEF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	6.9305
PSA	37.81
MR	113.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.33929
PM7_Total_Energy_ev	-4181.02957
PM7_Electronic_Energy_ev	-33526.19372
PM7_Dipole_Debye	2.72809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	401.47
PM7_COSMO_Volue_cubic_ang	457.13
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.5847853292635405
OPENEYE_Name	2-chloro-6-(3,4-dichlorophenyl)-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine
SMILES	c1cc2c(cc1c3ccc(c(c3)Cl)Cl)c(nc(n2)Cl)NC4CC5CCC4C5
Canonical_SMILES	Clc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccc(c(c1)Cl)Cl
InChI	1/C21H18Cl3N3/c22-16-5-3-13(10-17(16)23)12-4-6-18-15(9-12)20(27-21(24)26-18)25-19-8-11-1-2-14(19)7-11/h3-6,9-11,14,19H,1-2,7-8H2,(H,25,26,27)/f/h25H
InChI_3D	1S/C21H18Cl3N3/c22-16-5-3-13(10-17(16)23)12-4-6-18-15(9-12)20(27-21(24)26-18)25-19-8-11-1-2-14(19)7-11/h3-6,9-11,14,19H,1-2,7-8H2,(H,25,26,27)/t11-,14+,19+/m0/s1
AuxInfo	1/1/N:15,16,2,1,4,3,17,18,5,6,19,8,9,20,7,11,12,10,21,13,14,25,26,27,24,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNClClClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6s8;s3d7;s4;s6d11;s7;;;s15;;;s15s17s18;s16s17;s18s20;s10d14;d13s14;s13s21;s11;s12;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;/rC:0,1.0056,0;-.8653,-1.5013,0;.8679,1.5135,0;-1.7284,-2.0063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6004,-1.5063,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4635,-2.0114,0;-3.4767,-.0037,0;4.3394,1.5082,0;-.4337,1.2543,0;-.4315,-1.75,0;.8679,2.0135,0;-1.7262,-2.5063,0;.8677,-.9977,0;-1.7373,.4988,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5193733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193733.sdf