CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100264 (287)

Formula C₁₈H₁₇ClN₄O

MW 340.81

InChIKey WDJQOCMHRCDUPP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.0014

PSA 50.28

MR 99.8187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.26117

PM7_Total_Energy_ev -3746.08456

PM7_Electronic_Energy_ev -28535.86189

PM7_Dipole_Debye 3.1746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 346.65

PM7_COSMO_Volue_cubic_ang 389.43

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 3.1451229042725797

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-morpholino-quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)N3CCOCC3)Nc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1nc(nc2c1cccc2)N1CCOCC1

InChI 1/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,15,16,17,18,12,11,9,10,13,14,24,22,19,20,21,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;s10d14;d13s14;s14s15s16;s11s13;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-2.999,0;4.3343,-1.4965,0;4.3372,-3.5017,0;5.2048,-1.9992,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2107,-3.0043,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;6.0801,2.5139,0;6.0767,-3.5044,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.2483,0;4.3337,-.9965,0;4.3357,-4.0017,0;5.6371,-1.7479,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;2.1707,-1.7489,0;

Duplicates CHEMBL100264

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.sdf

Formula	C₁₈H₁₇ClN₄O
MW	340.81
InChIKey	WDJQOCMHRCDUPP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.0014
PSA	50.28
MR	99.8187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.26117
PM7_Total_Energy_ev	-3746.08456
PM7_Electronic_Energy_ev	-28535.86189
PM7_Dipole_Debye	3.1746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	346.65
PM7_COSMO_Volue_cubic_ang	389.43
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	3.1451229042725797
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-morpholino-quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)N3CCOCC3)Nc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1nc(nc2c1cccc2)N1CCOCC1
InChI	1/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,15,16,17,18,12,11,9,10,13,14,24,22,19,20,21,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;s10d14;d13s14;s14s15s16;s11s13;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-2.999,0;4.3343,-1.4965,0;4.3372,-3.5017,0;5.2048,-1.9992,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2107,-3.0043,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;6.0801,2.5139,0;6.0767,-3.5044,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.2483,0;4.3337,-.9965,0;4.3357,-4.0017,0;5.6371,-1.7479,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;2.1707,-1.7489,0;
Duplicates	CHEMBL100264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.sdf