CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185974 (2527793)

Formula C₂₂H₂₁Cl₂N₃

MW 398.33

InChIKey SPHHBYRAVLRTRF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

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 6.54

logP 6.5855

PSA 37.81

MR 113.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.62115

PM7_Total_Energy_ev -4077.90565

PM7_Electronic_Energy_ev -33586.57431

PM7_Dipole_Debye 3.10505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 403.47

PM7_COSMO_Volue_cubic_ang 455.59

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.22268470679411

OPENEYE_Name 6-(3,5-dichlorophenyl)-2-methyl-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine

SMILES c1cc2c(cc1c3cc(cc(c3)Cl)Cl)c(nc(n2)C)NC4CC5CCC4C5

Canonical_SMILES Clc1cc(Cl)cc(c1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)C

InChI 1/C22H21Cl2N3/c1-12-25-20-5-4-14(16-8-17(23)11-18(24)9-16)10-19(20)22(26-12)27-21-7-13-2-3-15(21)6-13/h4-5,8-11,13,15,21H,2-3,6-7H2,1H3,(H,25,26,27)/f/h27H

InChI_3D 1S/C22H21Cl2N3/c1-12-25-20-5-4-14(16-8-17(23)11-18(24)9-16)10-19(20)22(26-12)27-21-7-13-2-3-15(21)6-13/h4-5,8-11,13,15,21H,2-3,6-7H2,1H3,(H,25,26,27)/t13-,15+,21+/m0/s1

AuxInfo 1/1/N:22,15,16,1,2,17,18,4,5,3,6,14,19,8,20,9,11,12,7,10,21,13,26,27,23,24,25/E:(8,9)(17,18)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2d7;s4d6;d5s6;s7;;;s15;;;s15s17s18;s16s17;s18s20;s14;s10d14;d13s14;s13s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-2.6003,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6003,-.5013,0;-1.7328,-2.0142,0;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;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4656,0,0;-1.7328,-3.0142,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.7328,.4962,0;-.4315,-1.7552,0;-3.034,-1.7552,0;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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;2.1707,-1.7489,0;

Duplicates CHEMBL5185974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.sdf

Formula	C₂₂H₂₁Cl₂N₃
MW	398.33
InChIKey	SPHHBYRAVLRTRF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
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	6.54
logP	6.5855
PSA	37.81
MR	113.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.62115
PM7_Total_Energy_ev	-4077.90565
PM7_Electronic_Energy_ev	-33586.57431
PM7_Dipole_Debye	3.10505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	403.47
PM7_COSMO_Volue_cubic_ang	455.59
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.22268470679411
OPENEYE_Name	6-(3,5-dichlorophenyl)-2-methyl-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine
SMILES	c1cc2c(cc1c3cc(cc(c3)Cl)Cl)c(nc(n2)C)NC4CC5CCC4C5
Canonical_SMILES	Clc1cc(Cl)cc(c1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)C
InChI	1/C22H21Cl2N3/c1-12-25-20-5-4-14(16-8-17(23)11-18(24)9-16)10-19(20)22(26-12)27-21-7-13-2-3-15(21)6-13/h4-5,8-11,13,15,21H,2-3,6-7H2,1H3,(H,25,26,27)/f/h27H
InChI_3D	1S/C22H21Cl2N3/c1-12-25-20-5-4-14(16-8-17(23)11-18(24)9-16)10-19(20)22(26-12)27-21-7-13-2-3-15(21)6-13/h4-5,8-11,13,15,21H,2-3,6-7H2,1H3,(H,25,26,27)/t13-,15+,21+/m0/s1
AuxInfo	1/1/N:22,15,16,1,2,17,18,4,5,3,6,14,19,8,20,9,11,12,7,10,21,13,26,27,23,24,25/E:(8,9)(17,18)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2d7;s4d6;d5s6;s7;;;s15;;;s15s17s18;s16s17;s18s20;s14;s10d14;d13s14;s13s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-2.6003,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6003,-.5013,0;-1.7328,-2.0142,0;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;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4656,0,0;-1.7328,-3.0142,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.7328,.4962,0;-.4315,-1.7552,0;-3.034,-1.7552,0;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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5185974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185974.sdf