CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185935 (2527759)

Formula C₁₆H₁₇ClN₆O

MW 344.8

InChIKey IGBQGRIQISVWQP-PXPUHDKANA-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 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.0329

PSA 78.96

MR 96.9304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.36392

PM7_Total_Energy_ev -3871.96706

PM7_Electronic_Energy_ev -29361.37194

PM7_Dipole_Debye 4.50184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 350.47

PM7_COSMO_Volue_cubic_ang 386.71

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 3.0774194417906373

OPENEYE_Name 6-chloro-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-morpholino-quinazolin-4-amine

SMILES c1cc(cc2c1nc(nc2Nc3cc([nH]n3)C)N4CCOCC4)Cl

Canonical_SMILES Clc1ccc2c(c1)c(nc(n2)N1CCOCC1)Nc1n[nH]c(c1)C

InChI 1/C16H17ClN6O/c1-10-8-14(22-21-10)19-15-12-9-11(17)2-3-13(12)18-16(20-15)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)/f/h19,21H

InChI_3D 1S/C16H17ClN6O/c1-10-8-14(22-21-10)19-15-12-9-11(17)2-3-13(12)18-16(20-15)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)

AuxInfo 1/1/N:16,2,1,12,13,14,15,4,3,8,7,5,6,9,10,11,24,17,22,18,20,19,21,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s4;s5;;;;s12;s13;s8;s6d11;d10s11;d9;s8s19;s11s12s13;s9s10;s14s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;;4.5507,-3.2024,0;3.4697,-1.999,0;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;4.9558,-4.1167,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;4.3394,1.5082,0;2.6037,-1.4989,0;6.0801,2.5139,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.199,-3.3276,0;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;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;5.5513,-2.2852,0;2.1707,-1.7489,0;

Duplicates CHEMBL5185935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.sdf

Formula	C₁₆H₁₇ClN₆O
MW	344.8
InChIKey	IGBQGRIQISVWQP-PXPUHDKANA-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	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.0329
PSA	78.96
MR	96.9304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.36392
PM7_Total_Energy_ev	-3871.96706
PM7_Electronic_Energy_ev	-29361.37194
PM7_Dipole_Debye	4.50184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	350.47
PM7_COSMO_Volue_cubic_ang	386.71
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	3.0774194417906373
OPENEYE_Name	6-chloro-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-morpholino-quinazolin-4-amine
SMILES	c1cc(cc2c1nc(nc2Nc3cc([nH]n3)C)N4CCOCC4)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(nc(n2)N1CCOCC1)Nc1n[nH]c(c1)C
InChI	1/C16H17ClN6O/c1-10-8-14(22-21-10)19-15-12-9-11(17)2-3-13(12)18-16(20-15)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)/f/h19,21H
InChI_3D	1S/C16H17ClN6O/c1-10-8-14(22-21-10)19-15-12-9-11(17)2-3-13(12)18-16(20-15)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)
AuxInfo	1/1/N:16,2,1,12,13,14,15,4,3,8,7,5,6,9,10,11,24,17,22,18,20,19,21,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s4;s5;;;;s12;s13;s8;s6d11;d10s11;d9;s8s19;s11s12s13;s9s10;s14s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;;4.5507,-3.2024,0;3.4697,-1.999,0;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;4.9558,-4.1167,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;4.3394,1.5082,0;2.6037,-1.4989,0;6.0801,2.5139,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.199,-3.3276,0;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;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;5.5513,-2.2852,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5185935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185935.sdf