CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183685 (98469)

Formula C₁₉H₁₅ClN₂O₂

MW 338.79

InChIKey YYFJFAIVVWKQND-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.9223

PSA 50.36

MR 96.6894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.18375

PM7_Total_Energy_ev -3765.45147

PM7_Electronic_Energy_ev -26880.49677

PM7_Dipole_Debye 5.1154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 354.9

PM7_COSMO_Volue_cubic_ang 386.9

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.5946943916913945

OPENEYE_Name 1-(4-chlorophenyl)-3-(2-phenoxyphenyl)urea

SMILES c1ccc(cc1)Oc2ccccc2NC(=O)Nc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(cc1)Cl

InChI 1/C19H15ClN2O2/c20-14-10-12-15(13-11-14)21-19(23)22-17-8-4-5-9-18(17)24-16-6-2-1-3-7-16/h1-13H,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C19H15ClN2O2/c20-14-10-12-15(13-11-14)21-19(23)22-17-8-4-5-9-18(17)24-16-6-2-1-3-7-16/h1-13H,(H2,21,22,23)

AuxInfo 1/1/N:1,3,4,2,5,9,10,6,11,12,13,7,8,18,14,16,15,17,19,24,20,21,22,23/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;s7d8;d6;d9s10;d11s15;s12d13;;s14s19;s15s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.0177,8.7656,0;1.7173,8.7707,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.0207,9.7708,0;1.7143,9.7759,0;.8512,8.2706,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;.8453,10.281,0;-.0104,6.7681,0;.8542,7.2706,0;-.0074,5.7681,0;-.8779,7.2655,0;0,3.7604,0;.8423,11.281,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-.4496,8.5137,0;2.1506,8.5213,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4552,10.0182,0;2.1473,10.0259,0;1.2879,7.0219,0;.4263,5.5194,0;

Duplicates ChEBI183685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.sdf

Formula	C₁₉H₁₅ClN₂O₂
MW	338.79
InChIKey	YYFJFAIVVWKQND-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.9223
PSA	50.36
MR	96.6894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.18375
PM7_Total_Energy_ev	-3765.45147
PM7_Electronic_Energy_ev	-26880.49677
PM7_Dipole_Debye	5.1154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	354.9
PM7_COSMO_Volue_cubic_ang	386.9
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.5946943916913945
OPENEYE_Name	1-(4-chlorophenyl)-3-(2-phenoxyphenyl)urea
SMILES	c1ccc(cc1)Oc2ccccc2NC(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1ccccc1Oc1ccccc1)Nc1ccc(cc1)Cl
InChI	1/C19H15ClN2O2/c20-14-10-12-15(13-11-14)21-19(23)22-17-8-4-5-9-18(17)24-16-6-2-1-3-7-16/h1-13H,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C19H15ClN2O2/c20-14-10-12-15(13-11-14)21-19(23)22-17-8-4-5-9-18(17)24-16-6-2-1-3-7-16/h1-13H,(H2,21,22,23)
AuxInfo	1/1/N:1,3,4,2,5,9,10,6,11,12,13,7,8,18,14,16,15,17,19,24,20,21,22,23/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;s7d8;d6;d9s10;d11s15;s12d13;;s14s19;s15s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.0177,8.7656,0;1.7173,8.7707,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.0207,9.7708,0;1.7143,9.7759,0;.8512,8.2706,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;.8453,10.281,0;-.0104,6.7681,0;.8542,7.2706,0;-.0074,5.7681,0;-.8779,7.2655,0;0,3.7604,0;.8423,11.281,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-.4496,8.5137,0;2.1506,8.5213,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4552,10.0182,0;2.1473,10.0259,0;1.2879,7.0219,0;.4263,5.5194,0;
Duplicates	ChEBI183685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183685.sdf