CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5013 (2114)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey XXOYNJXVWVNOOJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

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 1.26

logP 1.8531

PSA 32.34

MR 48.8467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.32626

PM7_Total_Energy_ev -1935.11952

PM7_Electronic_Energy_ev -10575.6202

PM7_Dipole_Debye 4.51769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 206.41

PM7_COSMO_Volue_cubic_ang 208.14

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 2.0304069244604315

OPENEYE_Name 1,1-dimethyl-3-phenyl-urea

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

Canonical_SMILES CN(C(=O)Nc1ccccc1)C

InChI 1/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s7s8s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;.25,4.5774,0;.433,5.2604,0;-.25,5.4434,0;.433,3.2604,0;

Duplicates ChEBI5013;ChEBI82202_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	XXOYNJXVWVNOOJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
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	1.26
logP	1.8531
PSA	32.34
MR	48.8467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.32626
PM7_Total_Energy_ev	-1935.11952
PM7_Electronic_Energy_ev	-10575.6202
PM7_Dipole_Debye	4.51769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	206.41
PM7_COSMO_Volue_cubic_ang	208.14
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	2.0304069244604315
OPENEYE_Name	1,1-dimethyl-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N(C)C
Canonical_SMILES	CN(C(=O)Nc1ccccc1)C
InChI	1/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s7s8s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;.25,4.5774,0;.433,5.2604,0;-.25,5.4434,0;.433,3.2604,0;
Duplicates	ChEBI5013;ChEBI82202_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5013.sdf