CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186902 (2528783)

Formula C₂₂H₂₂ClN₃

MW 363.89

InChIKey OIQQQCWRLCWCTI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

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 5.93

logP 5.9321

PSA 37.81

MR 108.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.83972

PM7_Total_Energy_ev -3824.42853

PM7_Electronic_Energy_ev -31960.42971

PM7_Dipole_Debye 3.56111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 380.13

PM7_COSMO_Volue_cubic_ang 436.68

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.903372576530612

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

SMILES c1ccc(c(c1)c2ccc3c(c2)c(nc(n3)C)NC4CC5CCC4C5)Cl

Canonical_SMILES Cc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccccc1Cl

InChI 1/C22H22ClN3/c1-13-24-20-9-8-15(17-4-2-3-5-19(17)23)12-18(20)22(25-13)26-21-11-14-6-7-16(21)10-14/h2-5,8-9,12,14,16,21H,6-7,10-11H2,1H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C22H22ClN3/c1-13-24-20-9-8-15(17-4-2-3-5-19(17)23)12-18(20)22(25-13)26-21-11-14-6-7-16(21)10-14/h2-5,8-9,12,14,16,21H,6-7,10-11H2,1H3,(H,24,25,26)/t14-,16+,21+/m0/s1

AuxInfo 1/1/N:22,1,2,3,6,15,16,4,5,17,18,7,14,19,9,20,10,8,12,11,21,13,26,23,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;d3s9;s5d8;d6s10;s8;;;s15;;;s15s17s18;s16s17;s18s20;s14;s11d14;d13s14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s25;/rC:-1.7262,-2.0078,0;-2.5958,-1.5141,0;-.8609,-1.5065,0;0,1.0056,0;.8679,1.5135,0;-2.6003,-.5089,0;.8679,-.4977,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-1.735,.0026,0;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;-1.7394,1.0026,0;-1.7239,-2.5078,0;-3.0274,-1.7667,0;-.4271,-1.7552,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0351,-.2621,0;.8677,-.9977,0;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 CHEMBL5186902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.sdf

Formula	C₂₂H₂₂ClN₃
MW	363.89
InChIKey	OIQQQCWRLCWCTI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
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	5.93
logP	5.9321
PSA	37.81
MR	108.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.83972
PM7_Total_Energy_ev	-3824.42853
PM7_Electronic_Energy_ev	-31960.42971
PM7_Dipole_Debye	3.56111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	380.13
PM7_COSMO_Volue_cubic_ang	436.68
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.903372576530612
OPENEYE_Name	6-(2-chlorophenyl)-2-methyl-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine
SMILES	c1ccc(c(c1)c2ccc3c(c2)c(nc(n3)C)NC4CC5CCC4C5)Cl
Canonical_SMILES	Cc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccccc1Cl
InChI	1/C22H22ClN3/c1-13-24-20-9-8-15(17-4-2-3-5-19(17)23)12-18(20)22(25-13)26-21-11-14-6-7-16(21)10-14/h2-5,8-9,12,14,16,21H,6-7,10-11H2,1H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C22H22ClN3/c1-13-24-20-9-8-15(17-4-2-3-5-19(17)23)12-18(20)22(25-13)26-21-11-14-6-7-16(21)10-14/h2-5,8-9,12,14,16,21H,6-7,10-11H2,1H3,(H,24,25,26)/t14-,16+,21+/m0/s1
AuxInfo	1/1/N:22,1,2,3,6,15,16,4,5,17,18,7,14,19,9,20,10,8,12,11,21,13,26,23,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;d3s9;s5d8;d6s10;s8;;;s15;;;s15s17s18;s16s17;s18s20;s14;s11d14;d13s14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s25;/rC:-1.7262,-2.0078,0;-2.5958,-1.5141,0;-.8609,-1.5065,0;0,1.0056,0;.8679,1.5135,0;-2.6003,-.5089,0;.8679,-.4977,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-1.735,.0026,0;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;-1.7394,1.0026,0;-1.7239,-2.5078,0;-3.0274,-1.7667,0;-.4271,-1.7552,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0351,-.2621,0;.8677,-.9977,0;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	CHEMBL5186902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186902.sdf