CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38214 (12278)

Formula C₉H₁₁ClN₂O

MW 198.65

InChIKey BMLIZLVNXIYGCK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

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 1.88

logP 2.5065

PSA 32.34

MR 53.8567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.6372

PM7_Total_Energy_ev -2188.671

PM7_Electronic_Energy_ev -11924.39809

PM7_Dipole_Debye 6.1536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 226.3

PM7_COSMO_Volue_cubic_ang 231.65

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.397787815612694

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

SMILES c1cc(ccc1NC(=O)N(C)C)Cl

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

InChI 1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H

InChI_3D 1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

AuxInfo 1/1/N:8,9,3,4,1,2,6,5,7,13,10,11,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s7s8s9;d7;s6;s1;s2;s3;s4;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,-1.5,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;.433,-1.25,0;

Duplicates ChEBI38214;ChEBI82210_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.sdf

Formula	C₉H₁₁ClN₂O
MW	198.65
InChIKey	BMLIZLVNXIYGCK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
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	1.88
logP	2.5065
PSA	32.34
MR	53.8567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.6372
PM7_Total_Energy_ev	-2188.671
PM7_Electronic_Energy_ev	-11924.39809
PM7_Dipole_Debye	6.1536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	226.3
PM7_COSMO_Volue_cubic_ang	231.65
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.397787815612694
OPENEYE_Name	3-(4-chlorophenyl)-1,1-dimethyl-urea
SMILES	c1cc(ccc1NC(=O)N(C)C)Cl
Canonical_SMILES	CN(C(=O)Nc1ccc(cc1)Cl)C
InChI	1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H
InChI_3D	1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
AuxInfo	1/1/N:8,9,3,4,1,2,6,5,7,13,10,11,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s7s8s9;d7;s6;s1;s2;s3;s4;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,-1.5,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;.433,-1.25,0;
Duplicates	ChEBI38214;ChEBI82210_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38214.sdf