CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190765 (2533024)

Formula C₁₈H₁₅Cl₂N₅O

MW 388.26

InChIKey VHYLQUVUOBQVOC-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

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 4.12

logP 5.2585

PSA 78.94

MR 104.566

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.62417

PM7_Total_Energy_ev -4172.91479

PM7_Electronic_Energy_ev -29948.62407

PM7_Dipole_Debye 4.19518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 393.56

PM7_COSMO_Volue_cubic_ang 423.19

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.9666423535132505

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

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

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

InChI 1/C18H15Cl2N5O/c19-13-4-2-6-15(10-13)25-18(26)24-14-5-1-3-12(9-14)11-23-17-16(20)21-7-8-22-17/h1-10H,11H2,(H,22,23)(H2,24,25,26)/f/h23-25H

InChI_3D 1S/C18H15Cl2N5O/c19-13-4-2-6-15(10-13)25-18(26)24-14-5-1-3-12(9-14)11-23-17-16(20)21-7-8-22-17/h1-10H,11H2,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:1,2,3,6,4,5,10,9,7,8,18,11,14,12,13,16,15,17,25,26,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d9;s3d7;d4s7;s5d8;d6s8;;s15;;s11;s9d15;s10d16;s12s17;s13s17;s15s18;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;8.6796,-4.0098,0;4.3364,1.4964,0;6.0715,1.4965,0;8.6751,-3.0097,0;7.8098,-4.5137,0;5.2041,-.0061,0;6.94,-3.0125,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;6.9356,-4.0176,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;7.8097,-1.5085,0;2.6001,-.5012,0;6.0777,-1.5086,0;6.0703,-4.5189,0;2.6023,1.5026,0;5.2002,2.499,0;9.1133,-4.2585,0;3.9034,1.7464,0;6.5038,1.7478,0;9.1078,-2.7591,0;7.812,-5.0137,0;5.2027,-.5061,0;6.5074,-2.7618,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;

Duplicates CHEMBL5190765

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.sdf

Formula	C₁₈H₁₅Cl₂N₅O
MW	388.26
InChIKey	VHYLQUVUOBQVOC-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
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	4.12
logP	5.2585
PSA	78.94
MR	104.566
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.62417
PM7_Total_Energy_ev	-4172.91479
PM7_Electronic_Energy_ev	-29948.62407
PM7_Dipole_Debye	4.19518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	393.56
PM7_COSMO_Volue_cubic_ang	423.19
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.9666423535132505
OPENEYE_Name	1-(3-chlorophenyl)-3-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2cccc(c2)Cl)CNc3c(nccn3)Cl
Canonical_SMILES	O=C(Nc1cccc(c1)Cl)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C18H15Cl2N5O/c19-13-4-2-6-15(10-13)25-18(26)24-14-5-1-3-12(9-14)11-23-17-16(20)21-7-8-22-17/h1-10H,11H2,(H,22,23)(H2,24,25,26)/f/h23-25H
InChI_3D	1S/C18H15Cl2N5O/c19-13-4-2-6-15(10-13)25-18(26)24-14-5-1-3-12(9-14)11-23-17-16(20)21-7-8-22-17/h1-10H,11H2,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:1,2,3,6,4,5,10,9,7,8,18,11,14,12,13,16,15,17,25,26,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d9;s3d7;d4s7;s5d8;d6s8;;s15;;s11;s9d15;s10d16;s12s17;s13s17;s15s18;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;8.6796,-4.0098,0;4.3364,1.4964,0;6.0715,1.4965,0;8.6751,-3.0097,0;7.8098,-4.5137,0;5.2041,-.0061,0;6.94,-3.0125,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;6.9356,-4.0176,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;7.8097,-1.5085,0;2.6001,-.5012,0;6.0777,-1.5086,0;6.0703,-4.5189,0;2.6023,1.5026,0;5.2002,2.499,0;9.1133,-4.2585,0;3.9034,1.7464,0;6.5038,1.7478,0;9.1078,-2.7591,0;7.812,-5.0137,0;5.2027,-.5061,0;6.5074,-2.7618,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5190765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190765.sdf