CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195011 (108213)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey IMFYAZJNDOZIFV-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.555

PSA 32.34

MR 69.0847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.14431

PM7_Total_Energy_ev -2575.83191

PM7_Electronic_Energy_ev -17017.19452

PM7_Dipole_Debye 4.06665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 258.85

PM7_COSMO_Volue_cubic_ang 280.91

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.3264321835632873

OPENEYE_Name 3-methyl-1,1-diphenyl-urea

SMILES c1ccc(cc1)N(c2ccccc2)C(=O)NC

Canonical_SMILES CNC(=O)N(c1ccccc1)c1ccccc1

InChI 1/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;s11s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;0,2.0104,0;-1.5155,3.8854,0;.866,3.5104,0;2.5981,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;1.7321,2.5104,0;

Duplicates ChEBI195011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	IMFYAZJNDOZIFV-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.555
PSA	32.34
MR	69.0847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.14431
PM7_Total_Energy_ev	-2575.83191
PM7_Electronic_Energy_ev	-17017.19452
PM7_Dipole_Debye	4.06665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	258.85
PM7_COSMO_Volue_cubic_ang	280.91
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.3264321835632873
OPENEYE_Name	3-methyl-1,1-diphenyl-urea
SMILES	c1ccc(cc1)N(c2ccccc2)C(=O)NC
Canonical_SMILES	CNC(=O)N(c1ccccc1)c1ccccc1
InChI	1/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,17/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;s11s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;0,2.0104,0;-1.5155,3.8854,0;.866,3.5104,0;2.5981,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;1.7321,2.5104,0;
Duplicates	ChEBI195011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195011.sdf