CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189402 (2531473)

Formula C₁₉H₁₈ClN₅O

MW 367.84

InChIKey KLDLGBHUHLWQGA-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.9135

PSA 78.94

MR 104.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.15699

PM7_Total_Energy_ev -4069.52291

PM7_Electronic_Energy_ev -29993.52389

PM7_Dipole_Debye 6.27737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 392.68

PM7_COSMO_Volue_cubic_ang 424.04

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.876150528710193

OPENEYE_Name 1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(m-tolyl)urea

SMILES c1cc(cc(c1)NC(=O)Nc2cccc(c2)CNc3c(nccn3)Cl)C

Canonical_SMILES O=C(Nc1cccc(c1)C)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C19H18ClN5O/c1-13-4-2-6-15(10-13)24-19(26)25-16-7-3-5-14(11-16)12-23-18-17(20)21-8-9-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)/f/h23-25H

InChI_3D 1S/C19H18ClN5O/c1-13-4-2-6-15(10-13)24-19(26)25-16-7-3-5-14(11-16)12-23-18-17(20)21-8-9-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,10,9,7,8,19,11,12,13,14,16,15,17,26,21,20,24,22,23,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;d9;s3d7;s4d8;d5s7;d6s8;;s15;;s11;s12;s9d15;s10d16;s13s17;s14s17;s15s19;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s22;s23;s24;/rC:11.2856,.4969,0;5.201,1.999,0;11.2826,1.4969,0;4.3364,1.4964,0;10.4151,-.0058,0;6.0715,1.4965,0;9.5475,1.4967,0;5.2041,-.0061,0;;0,1.0051,0;10.418,1.9994,0;4.3336,.4964,0;9.5416,.4916,0;6.0775,.4914,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;10.4194,2.9994,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;8.6756,-.0085,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8095,1.4915,0;2.6023,1.5026,0;11.719,.2475,0;5.2002,2.499,0;11.7156,1.7469,0;3.9034,1.7464,0;10.4166,-.5058,0;6.5038,1.7478,0;9.1152,1.748,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;9.9194,3.0001,0;10.9194,2.9987,0;10.4201,3.4994,0;3.7162,-.4358,0;3.2174,.431,0;8.6757,-.5085,0;6.9436,-.5086,0;2.5994,-1.0012,0;

Duplicates CHEMBL5189402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.sdf

Formula	C₁₉H₁₈ClN₅O
MW	367.84
InChIKey	KLDLGBHUHLWQGA-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.9135
PSA	78.94
MR	104.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.15699
PM7_Total_Energy_ev	-4069.52291
PM7_Electronic_Energy_ev	-29993.52389
PM7_Dipole_Debye	6.27737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	392.68
PM7_COSMO_Volue_cubic_ang	424.04
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.876150528710193
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(m-tolyl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2cccc(c2)CNc3c(nccn3)Cl)C
Canonical_SMILES	O=C(Nc1cccc(c1)C)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C19H18ClN5O/c1-13-4-2-6-15(10-13)24-19(26)25-16-7-3-5-14(11-16)12-23-18-17(20)21-8-9-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)/f/h23-25H
InChI_3D	1S/C19H18ClN5O/c1-13-4-2-6-15(10-13)24-19(26)25-16-7-3-5-14(11-16)12-23-18-17(20)21-8-9-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,10,9,7,8,19,11,12,13,14,16,15,17,26,21,20,24,22,23,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;d9;s3d7;s4d8;d5s7;d6s8;;s15;;s11;s12;s9d15;s10d16;s13s17;s14s17;s15s19;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s22;s23;s24;/rC:11.2856,.4969,0;5.201,1.999,0;11.2826,1.4969,0;4.3364,1.4964,0;10.4151,-.0058,0;6.0715,1.4965,0;9.5475,1.4967,0;5.2041,-.0061,0;;0,1.0051,0;10.418,1.9994,0;4.3336,.4964,0;9.5416,.4916,0;6.0775,.4914,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;10.4194,2.9994,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;8.6756,-.0085,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8095,1.4915,0;2.6023,1.5026,0;11.719,.2475,0;5.2002,2.499,0;11.7156,1.7469,0;3.9034,1.7464,0;10.4166,-.5058,0;6.5038,1.7478,0;9.1152,1.748,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;9.9194,3.0001,0;10.9194,2.9987,0;10.4201,3.4994,0;3.7162,-.4358,0;3.2174,.431,0;8.6757,-.5085,0;6.9436,-.5086,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5189402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189402.sdf