CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191127_s0_p0 (104989)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey ZGQWDAOLJNAADS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.6439

PSA 38.33

MR 67.5127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.66927

PM7_Total_Energy_ev -2752.3886

PM7_Electronic_Energy_ev -19369.25834

PM7_Dipole_Debye 5.11499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 262.92

PM7_COSMO_Volue_cubic_ang 302.59

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.161313212664674

OPENEYE_Name (2~{S})-2-(3-methoxyphenyl)-2-(methylamino)cyclohexanone

SMILES c1cc(cc(c1)OC)C2(C(=O)CCCC2)NC

Canonical_SMILES CN[C@@]1(CCCCC1=O)c1cccc(c1)OC

InChI 1/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3

InChI_3D 1S/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,9,10,1,2,3,8,11,4,5,6,7,12,15,16,17/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s5s7s11;;;s12s13;d7;s6s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7251,.565,0;3.7168,.7284,0;4.3588,-.0451,0;4.009,-.982,0;3.0237,-1.1532,0;2.3818,-.3797,0;1.5911,-2.6573,0;-.866,3.5104,0;1.2523,-1.7164,0;2.0864,1.3345,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1517,.9752,0;3.5502,1.1998,0;4.79,-.2983,0;4.6826,.3358,0;4.0068,-1.482,0;4.5009,-1.0719,0;2.5896,-1.4013,0;3.1931,-1.6236,0;2.0616,-2.4879,0;1.1207,-2.8267,0;1.7605,-3.1277,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.7602,-1.6279,0;

Duplicates ChEBI191127_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	ZGQWDAOLJNAADS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.6439
PSA	38.33
MR	67.5127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.66927
PM7_Total_Energy_ev	-2752.3886
PM7_Electronic_Energy_ev	-19369.25834
PM7_Dipole_Debye	5.11499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	262.92
PM7_COSMO_Volue_cubic_ang	302.59
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.161313212664674
OPENEYE_Name	(2~{S})-2-(3-methoxyphenyl)-2-(methylamino)cyclohexanone
SMILES	c1cc(cc(c1)OC)C2(C(=O)CCCC2)NC
Canonical_SMILES	CN[C@@]1(CCCCC1=O)c1cccc(c1)OC
InChI	1/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3
InChI_3D	1S/C14H19NO2/c1-15-14(9-4-3-8-13(14)16)11-6-5-7-12(10-11)17-2/h5-7,10,15H,3-4,8-9H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,9,10,1,2,3,8,11,4,5,6,7,12,15,16,17/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s5s7s11;;;s12s13;d7;s6s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7251,.565,0;3.7168,.7284,0;4.3588,-.0451,0;4.009,-.982,0;3.0237,-1.1532,0;2.3818,-.3797,0;1.5911,-2.6573,0;-.866,3.5104,0;1.2523,-1.7164,0;2.0864,1.3345,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1517,.9752,0;3.5502,1.1998,0;4.79,-.2983,0;4.6826,.3358,0;4.0068,-1.482,0;4.5009,-1.0719,0;2.5896,-1.4013,0;3.1931,-1.6236,0;2.0616,-2.4879,0;1.1207,-2.8267,0;1.7605,-3.1277,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.7602,-1.6279,0;
Duplicates	ChEBI191127_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p0.sdf