CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192660 (2535071)

Formula C₂₃H₂₂ClN₇O

MW 447.93

InChIKey XZKKWVDSWHRDLB-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.9164

PSA 88.09

MR 129.918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.76434

PM7_Total_Energy_ev -4985.07941

PM7_Electronic_Energy_ev -43486.0348

PM7_Dipole_Debye 6.02249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 431.56

PM7_COSMO_Volue_cubic_ang 510.89

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 3.425323993715397

OPENEYE_Name ~{N}2-(3-chloro-4-morpholino-phenyl)-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4ccc(c(c4)Cl)N5CCOCC5

Canonical_SMILES Clc1cc(ccc1N1CCOCC1)Nc1nccc(n1)Nc1cnnc2c1cccc2C

InChI 1/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)/f/h27-28H

InChI_3D 1S/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)

AuxInfo 1/1/N:23,1,3,2,5,4,6,8,19,20,21,22,7,9,11,14,10,16,15,13,17,12,18,32,24,25,30,29,27,26,28,31/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2;d3;d10s11;s4;s5d7;d9s10;s7d13;s6;;;;s19;s20;s11;s8d18;s9;s12d25;d17s18;s13s19s20;s15s17;s14s18;s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s29;s30;/rC:;.8679,-.4978,0;0,1.0057,0;8.6718,-1.9872,0;7.8022,-1.4934,0;3.4668,-2.999,0;6.941,-2.9998,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0057,0;8.676,-2.9924,0;6.9368,-1.9946,0;2.6038,-.4989,0;7.8107,-3.5038,0;3.4696,-1.999,0;5.2047,-1.9994,0;10.4066,-2.9775,0;9.5499,-4.4862,0;11.2807,-3.4738,0;10.424,-4.9826,0;.8679,2.5135,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;9.5456,-3.4862,0;2.6037,-1.4989,0;6.0694,-1.497,0;11.2938,-4.4789,0;7.8149,-4.5038,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;9.1033,-1.7348,0;7.8,-.9934,0;3.0334,-3.2483,0;6.5083,-3.2503,0;4.3356,-4.0016,0;3.9078,-.2479,0;10.0817,-2.5974,0;10.7248,-2.5919,0;9.3818,-4.9571,0;9.057,-4.402,0;11.4474,-3.0024,0;11.774,-3.5552,0;10.7466,-5.3645,0;10.1046,-5.3673,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;2.1706,-1.7488,0;6.068,-.997,0;

Duplicates CHEMBL5192660

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.sdf

Formula	C₂₃H₂₂ClN₇O
MW	447.93
InChIKey	XZKKWVDSWHRDLB-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.9164
PSA	88.09
MR	129.918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.76434
PM7_Total_Energy_ev	-4985.07941
PM7_Electronic_Energy_ev	-43486.0348
PM7_Dipole_Debye	6.02249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	431.56
PM7_COSMO_Volue_cubic_ang	510.89
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	3.425323993715397
OPENEYE_Name	~{N}2-(3-chloro-4-morpholino-phenyl)-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4ccc(c(c4)Cl)N5CCOCC5
Canonical_SMILES	Clc1cc(ccc1N1CCOCC1)Nc1nccc(n1)Nc1cnnc2c1cccc2C
InChI	1/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)/f/h27-28H
InChI_3D	1S/C23H22ClN7O/c1-15-3-2-4-17-19(14-26-30-22(15)17)28-21-7-8-25-23(29-21)27-16-5-6-20(18(24)13-16)31-9-11-32-12-10-31/h2-8,13-14H,9-12H2,1H3,(H2,25,27,28,29,30)
AuxInfo	1/1/N:23,1,3,2,5,4,6,8,19,20,21,22,7,9,11,14,10,16,15,13,17,12,18,32,24,25,30,29,27,26,28,31/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2;d3;d10s11;s4;s5d7;d9s10;s7d13;s6;;;;s19;s20;s11;s8d18;s9;s12d25;d17s18;s13s19s20;s15s17;s14s18;s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s29;s30;/rC:;.8679,-.4978,0;0,1.0057,0;8.6718,-1.9872,0;7.8022,-1.4934,0;3.4668,-2.999,0;6.941,-2.9998,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0057,0;8.676,-2.9924,0;6.9368,-1.9946,0;2.6038,-.4989,0;7.8107,-3.5038,0;3.4696,-1.999,0;5.2047,-1.9994,0;10.4066,-2.9775,0;9.5499,-4.4862,0;11.2807,-3.4738,0;10.424,-4.9826,0;.8679,2.5135,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;9.5456,-3.4862,0;2.6037,-1.4989,0;6.0694,-1.497,0;11.2938,-4.4789,0;7.8149,-4.5038,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;9.1033,-1.7348,0;7.8,-.9934,0;3.0334,-3.2483,0;6.5083,-3.2503,0;4.3356,-4.0016,0;3.9078,-.2479,0;10.0817,-2.5974,0;10.7248,-2.5919,0;9.3818,-4.9571,0;9.057,-4.402,0;11.4474,-3.0024,0;11.774,-3.5552,0;10.7466,-5.3645,0;10.1046,-5.3673,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;2.1706,-1.7488,0;6.068,-.997,0;
Duplicates	CHEMBL5192660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192660.sdf