CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31123 (9132)

Formula C₁₉H₂₅NO₅

MW 347.41

InChIKey CKDCKFZTWLVMGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.949

PSA 65.07

MR 94.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.14955

PM7_Total_Energy_ev -4332.93777

PM7_Electronic_Energy_ev -34438.72461

PM7_Dipole_Debye 5.88241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 369.12

PM7_COSMO_Volue_cubic_ang 429

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.2774487361209546

OPENEYE_Name methyl ~{N}-[2-[(1~{R})-1-(3,4-dimethoxyphenyl)-4-oxo-cyclohex-2-en-1-yl]ethyl]-~{N}-methyl-carbamate

SMILES c1cc(c(cc1C2(C=CC(=O)CC2)CCN(C(=O)OC)C)OC)OC

Canonical_SMILES COC(=O)N(CC[C@@]1(CCC(=O)C=C1)c1ccc(c(c1)OC)OC)C

InChI 1/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3

InChI_3D 1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,2,7,11,8,12,18,19,3,4,9,5,6,10,13,20,21,22,23,24,25/rA:50cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s9;s11;s4s8s12;;;;;s13;s18;s10s14s19;d9;d10;s5s15;s6s16;s10s17;s1;s2;s3;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.7103,.7364,0;2.7251,.5651,0;4.3558,-.0275,0;-1.0227,-3.0671,0;4.0124,-.9723,0;3.0237,-1.1532,0;2.3818,-.3797,0;.3003,-4.185,0;-2.3886,3.3732,0;.866,3.5104,0;-2.6523,-3.6539,0;1.2523,-1.7164,0;.6069,-2.4803,0;-.0385,-3.2441,0;5.3402,.1481,0;-1.3615,-2.1262,0;-2.3856,2.3732,0;0,3.0104,0;-1.6681,-3.8309,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8811,1.2063,0;2.404,.9484,0;4.0147,-1.4723,0;4.5051,-1.0579,0;2.5903,-1.4025,0;3.1959,-1.6226,0;-.1701,-4.3544,0;.7708,-4.0156,0;.4697,-4.6554,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.7408,-4.146,0;-2.5638,-3.1618,0;-3.1444,-3.5654,0;.8704,-1.3937,0;1.6342,-2.0391,0;.225,-2.1576,0;.9888,-2.803,0;

Duplicates ChEBI31123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.sdf

Formula	C₁₉H₂₅NO₅
MW	347.41
InChIKey	CKDCKFZTWLVMGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.949
PSA	65.07
MR	94.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.14955
PM7_Total_Energy_ev	-4332.93777
PM7_Electronic_Energy_ev	-34438.72461
PM7_Dipole_Debye	5.88241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	369.12
PM7_COSMO_Volue_cubic_ang	429
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.2774487361209546
OPENEYE_Name	methyl ~{N}-[2-[(1~{R})-1-(3,4-dimethoxyphenyl)-4-oxo-cyclohex-2-en-1-yl]ethyl]-~{N}-methyl-carbamate
SMILES	c1cc(c(cc1C2(C=CC(=O)CC2)CCN(C(=O)OC)C)OC)OC
Canonical_SMILES	COC(=O)N(CC[C@@]1(CCC(=O)C=C1)c1ccc(c(c1)OC)OC)C
InChI	1/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3
InChI_3D	1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,2,7,11,8,12,18,19,3,4,9,5,6,10,13,20,21,22,23,24,25/rA:50cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s9;s11;s4s8s12;;;;;s13;s18;s10s14s19;d9;d10;s5s15;s6s16;s10s17;s1;s2;s3;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.7103,.7364,0;2.7251,.5651,0;4.3558,-.0275,0;-1.0227,-3.0671,0;4.0124,-.9723,0;3.0237,-1.1532,0;2.3818,-.3797,0;.3003,-4.185,0;-2.3886,3.3732,0;.866,3.5104,0;-2.6523,-3.6539,0;1.2523,-1.7164,0;.6069,-2.4803,0;-.0385,-3.2441,0;5.3402,.1481,0;-1.3615,-2.1262,0;-2.3856,2.3732,0;0,3.0104,0;-1.6681,-3.8309,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8811,1.2063,0;2.404,.9484,0;4.0147,-1.4723,0;4.5051,-1.0579,0;2.5903,-1.4025,0;3.1959,-1.6226,0;-.1701,-4.3544,0;.7708,-4.0156,0;.4697,-4.6554,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.7408,-4.146,0;-2.5638,-3.1618,0;-3.1444,-3.5654,0;.8704,-1.3937,0;1.6342,-2.0391,0;.225,-2.1576,0;.9888,-2.803,0;
Duplicates	ChEBI31123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31123.sdf