CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183702 (98484)

Formula C₁₂H₁₁NO₄

MW 233.22

InChIKey DMACYVMZKYRYSL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.69538

PSA 79.55

MR 60.6518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.48451

PM7_Total_Energy_ev -2988.11188

PM7_Electronic_Energy_ev -17359.18717

PM7_Dipole_Debye 4.14295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 260.32

PM7_COSMO_Volue_cubic_ang 277.84

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.5673674627052776

OPENEYE_Name (~{E})-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

SMILES C(#N)C(=Cc1ccc(c(c1)OC)OC)C(=O)O

Canonical_SMILES N#C/C(=Cc1ccc(c(c1)OC)OC)/C(=O)O

InChI 1/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+

AuxInfo 1/1/N:11,12,2,3,8,4,1,5,9,6,7,10,13,14,15,16,17/E:(14,15)/F:11,12,2,3,8,4,1,5,9,6,7,10,13,15,14,16,17/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;s5;s1w8;s9;;;t1;d10;s10;s6s11;s7s12;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s15;/rC:2.601,1.495,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;.866,3.5104,0;2.6025,2.495,0;3.4634,-1.0063,0;4.3316,.4925,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;-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;4.7642,.2418,0;

Duplicates ChEBI183702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.sdf

Formula	C₁₂H₁₁NO₄
MW	233.22
InChIKey	DMACYVMZKYRYSL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.69538
PSA	79.55
MR	60.6518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.48451
PM7_Total_Energy_ev	-2988.11188
PM7_Electronic_Energy_ev	-17359.18717
PM7_Dipole_Debye	4.14295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	260.32
PM7_COSMO_Volue_cubic_ang	277.84
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.5673674627052776
OPENEYE_Name	(~{E})-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILES	C(#N)C(=Cc1ccc(c(c1)OC)OC)C(=O)O
Canonical_SMILES	N#C/C(=Cc1ccc(c(c1)OC)OC)/C(=O)O
InChI	1/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+
AuxInfo	1/1/N:11,12,2,3,8,4,1,5,9,6,7,10,13,14,15,16,17/E:(14,15)/F:11,12,2,3,8,4,1,5,9,6,7,10,13,15,14,16,17/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;s5;s1w8;s9;;;t1;d10;s10;s6s11;s7s12;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s15;/rC:2.601,1.495,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;.866,3.5104,0;2.6025,2.495,0;3.4634,-1.0063,0;4.3316,.4925,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;-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;4.7642,.2418,0;
Duplicates	ChEBI183702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183702.sdf