CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6049 (2649)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey PUIYMUZLKQOUOZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

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 2.34

logP 2.9765

PSA 32.34

MR 63.4267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.04287

PM7_Total_Energy_ev -2385.13028

PM7_Electronic_Energy_ev -15044.94334

PM7_Dipole_Debye 4.29492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 260.13

PM7_COSMO_Volue_cubic_ang 273.36

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.111

PM7_Electronigativity_ev 4.111

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 1.9266211810305518

OPENEYE_Name 3-(4-isopropylphenyl)-1,1-dimethyl-urea

SMILES c1cc(ccc1C(C)C)NC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)Nc1ccc(cc1)C(C)C

InChI 1/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s8s9;s6s7;s7s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;0,5.0104,0;-1.7321,5.0104,0;0,-1,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.25,4.5774,0;.433,5.2604,0;-.25,5.4434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.1651,5.2604,0;0,-1.5,0;.433,3.2604,0;

Duplicates ChEBI6049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	PUIYMUZLKQOUOZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
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	2.34
logP	2.9765
PSA	32.34
MR	63.4267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.04287
PM7_Total_Energy_ev	-2385.13028
PM7_Electronic_Energy_ev	-15044.94334
PM7_Dipole_Debye	4.29492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	260.13
PM7_COSMO_Volue_cubic_ang	273.36
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.111
PM7_Electronigativity_ev	4.111
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	1.9266211810305518
OPENEYE_Name	3-(4-isopropylphenyl)-1,1-dimethyl-urea
SMILES	c1cc(ccc1C(C)C)NC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)Nc1ccc(cc1)C(C)C
InChI	1/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s8s9;s6s7;s7s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;0,5.0104,0;-1.7321,5.0104,0;0,-1,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.25,4.5774,0;.433,5.2604,0;-.25,5.4434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.1651,5.2604,0;0,-1.5,0;.433,3.2604,0;
Duplicates	ChEBI6049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6049.sdf