CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107060 (7501)

Formula C₁₉H₁₄N₄O

MW 314.35

InChIKey CRVUJLNOBXKMBA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.41028

PSA 77.81

MR 93.1094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.13461

PM7_Total_Energy_ev -3561.66858

PM7_Electronic_Energy_ev -25752.71107

PM7_Dipole_Debye 10.55141

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 342.63

PM7_COSMO_Volue_cubic_ang 373.65

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.1884485695235787

OPENEYE_Name 1-(5-cyano-2-phenyl-phenyl)-3-(3-pyridyl)urea

SMILES C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)c3ccccc3

Canonical_SMILES N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)c1ccccc1

InChI 1/C19H14N4O/c20-12-14-8-9-17(15-5-2-1-3-6-15)18(11-14)23-19(24)22-16-7-4-10-21-13-16/h1-11,13H,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C19H14N4O/c20-12-14-8-9-17(15-5-2-1-3-6-15)18(11-14)23-19(24)22-16-7-4-10-21-13-16/h1-11,13H,(H2,22,23,24)

AuxInfo 1/1/N:2,3,4,5,7,8,10,6,9,12,11,1,13,14,15,17,16,18,19,20,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d6;d5;;s5;;s1s6d11;d7s8;s9s15;s10d13;s11d16;;t1;d12s13;s17s19;s18s19;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;/rC:.8595,-4.5166,0;6.7268,-1.1481,0;5.8644,-.6418,0;6.7253,-2.1481,0;-.8675,.4975,0;2.5923,-4.5154,0;4.9917,-1.1406,0;5.8526,-2.6469,0;3.4605,-4.0192,0;;1.727,-3.0114,0;-.8675,1.5027,0;.8675,1.5027,0;1.7255,-4.0166,0;4.9813,-2.1456,0;3.462,-3.014,0;.8675,.4975,0;2.5952,-2.505,0;1.7313,-1.0038,0;-.0065,-5.0166,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;7.1609,-.9,0;5.8674,-.1418,0;7.1576,-2.3994,0;-1.3001,.2469,0;2.5916,-5.0154,0;4.5605,-.8874,0;5.8519,-3.1469,0;3.8928,-4.2704,0;0,-.5,0;1.2936,-2.7621,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;3.03,-1.2556,0;

Duplicates CHEMBL107060

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.sdf

Formula	C₁₉H₁₄N₄O
MW	314.35
InChIKey	CRVUJLNOBXKMBA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.41028
PSA	77.81
MR	93.1094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.13461
PM7_Total_Energy_ev	-3561.66858
PM7_Electronic_Energy_ev	-25752.71107
PM7_Dipole_Debye	10.55141
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	342.63
PM7_COSMO_Volue_cubic_ang	373.65
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.1884485695235787
OPENEYE_Name	1-(5-cyano-2-phenyl-phenyl)-3-(3-pyridyl)urea
SMILES	C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)c3ccccc3
Canonical_SMILES	N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)c1ccccc1
InChI	1/C19H14N4O/c20-12-14-8-9-17(15-5-2-1-3-6-15)18(11-14)23-19(24)22-16-7-4-10-21-13-16/h1-11,13H,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C19H14N4O/c20-12-14-8-9-17(15-5-2-1-3-6-15)18(11-14)23-19(24)22-16-7-4-10-21-13-16/h1-11,13H,(H2,22,23,24)
AuxInfo	1/1/N:2,3,4,5,7,8,10,6,9,12,11,1,13,14,15,17,16,18,19,20,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d6;d5;;s5;;s1s6d11;d7s8;s9s15;s10d13;s11d16;;t1;d12s13;s17s19;s18s19;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;/rC:.8595,-4.5166,0;6.7268,-1.1481,0;5.8644,-.6418,0;6.7253,-2.1481,0;-.8675,.4975,0;2.5923,-4.5154,0;4.9917,-1.1406,0;5.8526,-2.6469,0;3.4605,-4.0192,0;;1.727,-3.0114,0;-.8675,1.5027,0;.8675,1.5027,0;1.7255,-4.0166,0;4.9813,-2.1456,0;3.462,-3.014,0;.8675,.4975,0;2.5952,-2.505,0;1.7313,-1.0038,0;-.0065,-5.0166,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;7.1609,-.9,0;5.8674,-.1418,0;7.1576,-2.3994,0;-1.3001,.2469,0;2.5916,-5.0154,0;4.5605,-.8874,0;5.8519,-3.1469,0;3.8928,-4.2704,0;0,-.5,0;1.2936,-2.7621,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;3.03,-1.2556,0;
Duplicates	CHEMBL107060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107060.sdf