CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190612 (104546)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey QSRLWJQFIHISRF-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.682

PSA 41.13

MR 56.2524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.39025

PM7_Total_Energy_ev -2207.21047

PM7_Electronic_Energy_ev -12946.80002

PM7_Dipole_Debye 3.97645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 236.76

PM7_COSMO_Volue_cubic_ang 242.25

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 2.0927286200736854

OPENEYE_Name 1-(cyclopropylmethyl)-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCC2CC2

Canonical_SMILES O=C(Nc1ccccc1)NCC1CC1

InChI 1/C11H14N2O/c14-11(12-8-9-6-7-9)13-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C11H14N2O/c14-11(12-8-9-6-7-9)13-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,8,9,11,10,6,7,13,12,14/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8s9;s10;s6s7;s7s11;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;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;3.8921,5.1184,0;4.2345,6.0579,0;3.2476,5.8854,0;1.7321,5.0104,0;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;4.3252,4.8684,0;3.5709,4.7352,0;4.2351,6.5579,0;4.7268,5.9708,0;3.0769,6.3554,0;1.9821,4.5774,0;1.4821,5.4434,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates ChEBI190612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	QSRLWJQFIHISRF-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.682
PSA	41.13
MR	56.2524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.39025
PM7_Total_Energy_ev	-2207.21047
PM7_Electronic_Energy_ev	-12946.80002
PM7_Dipole_Debye	3.97645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	236.76
PM7_COSMO_Volue_cubic_ang	242.25
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	2.0927286200736854
OPENEYE_Name	1-(cyclopropylmethyl)-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCC2CC2
Canonical_SMILES	O=C(Nc1ccccc1)NCC1CC1
InChI	1/C11H14N2O/c14-11(12-8-9-6-7-9)13-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C11H14N2O/c14-11(12-8-9-6-7-9)13-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,8,9,11,10,6,7,13,12,14/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8s9;s10;s6s7;s7s11;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;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;3.8921,5.1184,0;4.2345,6.0579,0;3.2476,5.8854,0;1.7321,5.0104,0;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;4.3252,4.8684,0;3.5709,4.7352,0;4.2351,6.5579,0;4.7268,5.9708,0;3.0769,6.3554,0;1.9821,4.5774,0;1.4821,5.4434,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	ChEBI190612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190612.sdf