CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199021_s0 (2541969)

Formula C₂₁H₁₇ClN₂

MW 332.83

InChIKey LHOWIBKTZDWHKN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 4.8266

PSA 15.6

MR 107.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.59312

PM7_Total_Energy_ev -3446.79528

PM7_Electronic_Energy_ev -27425.56716

PM7_Dipole_Debye 3.28224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 342.61

PM7_COSMO_Volue_cubic_ang 398.12

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.5996305142260505

OPENEYE_Name (2~{R})-6-chloro-1-methyl-2,4-diphenyl-2~{H}-quinazoline

SMILES c1ccc(cc1)C2=NC(N(c3c2cc(cc3)Cl)C)c4ccccc4

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](N2C)c1ccccc1)c1ccccc1

InChI 1/C21H17ClN2/c1-24-19-13-12-17(22)14-18(19)20(15-8-4-2-5-9-15)23-21(24)16-10-6-3-7-11-16/h2-14,21H,1H3

InChI_3D 1S/C21H17ClN2/c1-24-19-13-12-17(22)14-18(19)20(15-8-4-2-5-9-15)23-21(24)16-10-6-3-7-11-16/h2-14,21H,1H3/t21-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,17,19,20,24,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;s16;;d19s20;s17s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s21;s21;/rC:2.6035,-4.2593,0;6.4385,.487,0;1.7361,-3.7617,0;3.4711,-3.7619,0;5.7984,-.2813,0;6.0986,1.4275,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;5.9704,-.7508,0;6.4203,1.8103,0;1.3024,-2.5078,0;3.9049,-2.508,0;4.4883,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;

Duplicates CHEMBL5199021_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.sdf

Formula	C₂₁H₁₇ClN₂
MW	332.83
InChIKey	LHOWIBKTZDWHKN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	4.8266
PSA	15.6
MR	107.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.59312
PM7_Total_Energy_ev	-3446.79528
PM7_Electronic_Energy_ev	-27425.56716
PM7_Dipole_Debye	3.28224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	342.61
PM7_COSMO_Volue_cubic_ang	398.12
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.5996305142260505
OPENEYE_Name	(2~{R})-6-chloro-1-methyl-2,4-diphenyl-2~{H}-quinazoline
SMILES	c1ccc(cc1)C2=NC(N(c3c2cc(cc3)Cl)C)c4ccccc4
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](N2C)c1ccccc1)c1ccccc1
InChI	1/C21H17ClN2/c1-24-19-13-12-17(22)14-18(19)20(15-8-4-2-5-9-15)23-21(24)16-10-6-3-7-11-16/h2-14,21H,1H3
InChI_3D	1S/C21H17ClN2/c1-24-19-13-12-17(22)14-18(19)20(15-8-4-2-5-9-15)23-21(24)16-10-6-3-7-11-16/h2-14,21H,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,12,11,13,14,16,18,15,17,19,20,24,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;s16;;d19s20;s17s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s21;s21;/rC:2.6035,-4.2593,0;6.4385,.487,0;1.7361,-3.7617,0;3.4711,-3.7619,0;5.7984,-.2813,0;6.0986,1.4275,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.8084,-.1074,0;5.1086,1.6015,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;2.6035,-4.7593,0;6.931,.4005,0;1.3034,-4.0123,0;3.9037,-4.0125,0;5.9704,-.7508,0;6.4203,1.8103,0;1.3024,-2.5078,0;3.9049,-2.508,0;4.4883,-.4916,0;4.9386,2.0717,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;
Duplicates	CHEMBL5199021_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199021_s0.sdf