CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191127_s0_p7 (104990)

Formula C₁₄H₂₀NO₂

MW 234.32

InChIKey ZGQWDAOLJNAADS-JRXSIRPCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.2268

PSA 42.91

MR 68.7704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.59319

PM7_Total_Energy_ev -2759.71367

PM7_Electronic_Energy_ev -19747.23235

PM7_Dipole_Debye 6.94363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.356

PM7_LUMO_Energy_ev -4.104

PM7_COSMO_Area_square_ang 264.55

PM7_COSMO_Volue_cubic_ang 306.5

PM7_Electron_Affinity_ev 4.104

PM7_Ionization_Energy_ev 12.356

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -8.23

PM7_Electronigativity_ev 8.23

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 8.20805865244789

OPENEYE_Name [(1~{S})-1-(3-methoxyphenyl)-2-oxo-cyclohexyl]-methyl-ammonium

SMILES c1cc(cc(c1)OC)C2(C(=O)CCCC2)[NH2+]C

Canonical_SMILES C[NH2+][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/p+1/fC14H20NO2/h15H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,14,9,10,1,2,3,8,11,4,5,6,7,12,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0237,-1.1531,0;4.0124,-.9723,0;4.3558,-.0275,0;3.7103,.7364,0;2.7251,.5651,0;2.3818,-.3797,0;.6069,-2.4803,0;-.866,3.5104,0;1.2523,-1.7164,0;2.6822,-2.093,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5051,-1.0579,0;4.0147,-1.4723,0;4.6762,.3563,0;4.7891,-.2769,0;3.5395,1.2063,0;4.143,.987,0;2.2327,.6521,0;2.7258,1.0651,0;.9888,-2.803,0;.2842,-2.8622,0;.225,-2.1576,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.8704,-1.3937,0;1.6342,-2.0391,0;

Duplicates ChEBI191127_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.sdf

Formula	C₁₄H₂₀NO₂
MW	234.32
InChIKey	ZGQWDAOLJNAADS-JRXSIRPCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.2268
PSA	42.91
MR	68.7704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.59319
PM7_Total_Energy_ev	-2759.71367
PM7_Electronic_Energy_ev	-19747.23235
PM7_Dipole_Debye	6.94363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.356
PM7_LUMO_Energy_ev	-4.104
PM7_COSMO_Area_square_ang	264.55
PM7_COSMO_Volue_cubic_ang	306.5
PM7_Electron_Affinity_ev	4.104
PM7_Ionization_Energy_ev	12.356
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-8.23
PM7_Electronigativity_ev	8.23
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	8.20805865244789
OPENEYE_Name	[(1~{S})-1-(3-methoxyphenyl)-2-oxo-cyclohexyl]-methyl-ammonium
SMILES	c1cc(cc(c1)OC)C2(C(=O)CCCC2)[NH2+]C
Canonical_SMILES	C[NH2+][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/p+1/fC14H20NO2/h15H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,14,9,10,1,2,3,8,11,4,5,6,7,12,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.0237,-1.1531,0;4.0124,-.9723,0;4.3558,-.0275,0;3.7103,.7364,0;2.7251,.5651,0;2.3818,-.3797,0;.6069,-2.4803,0;-.866,3.5104,0;1.2523,-1.7164,0;2.6822,-2.093,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5051,-1.0579,0;4.0147,-1.4723,0;4.6762,.3563,0;4.7891,-.2769,0;3.5395,1.2063,0;4.143,.987,0;2.2327,.6521,0;2.7258,1.0651,0;.9888,-2.803,0;.2842,-2.8622,0;.225,-2.1576,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.8704,-1.3937,0;1.6342,-2.0391,0;
Duplicates	ChEBI191127_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191127_s0_p7.sdf