CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107451_s0_t0 (7951)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey XLMQLNXUIKWDIK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.0527

PSA 79.12

MR 64.5193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.63603

PM7_Total_Energy_ev -3096.76206

PM7_Electronic_Energy_ev -19780.3846

PM7_Dipole_Debye 3.97204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 277.43

PM7_COSMO_Volue_cubic_ang 304.42

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.2916631624114996

OPENEYE_Name 2-[1-[(1~{R})-4-[(~{E})-hydroxyiminomethyl]cyclohex-3-en-1-yl]-1-methyl-ethoxy]acetic acid

SMILES C1=C(CCC(C1)C(C)(C)OCC(=O)O)C=NO

Canonical_SMILES O/N=C/C1=CC[C@@H](CC1)C(OCC(=O)O)(C)C

InChI 1/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h3,7,10,16H,4-6,8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h3,7,10,16H,4-6,8H2,1-2H3,(H,14,15)/b13-7+/t10-/m0/s1

AuxInfo 1/1/N:9,10,1,6,5,7,3,11,2,8,4,12,13,14,15,16,17/E:(1,2)(14,15)/F:9,10,1,6,5,7,3,11,2,8,4,12,13,15,14,16,17/E:(1,2)/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s5s7;;;s4;s8s9s10;w3;d4;s4;s13;s11s12;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-3.4218,1.4159,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-2.6571,2.0602,0;-1.1275,3.3488,0;.866,-1.5,0;-3.2463,.4314,0;-4.3622,1.7561,0;.866,-2.5,0;-1.8923,2.7045,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-4.7446,1.4339,0;1.299,-2.75,0;

Duplicates CHEMBL107451_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	XLMQLNXUIKWDIK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.0527
PSA	79.12
MR	64.5193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.63603
PM7_Total_Energy_ev	-3096.76206
PM7_Electronic_Energy_ev	-19780.3846
PM7_Dipole_Debye	3.97204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	277.43
PM7_COSMO_Volue_cubic_ang	304.42
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.2916631624114996
OPENEYE_Name	2-[1-[(1~{R})-4-[(~{E})-hydroxyiminomethyl]cyclohex-3-en-1-yl]-1-methyl-ethoxy]acetic acid
SMILES	C1=C(CCC(C1)C(C)(C)OCC(=O)O)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@@H](CC1)C(OCC(=O)O)(C)C
InChI	1/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h3,7,10,16H,4-6,8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h3,7,10,16H,4-6,8H2,1-2H3,(H,14,15)/b13-7+/t10-/m0/s1
AuxInfo	1/1/N:9,10,1,6,5,7,3,11,2,8,4,12,13,14,15,16,17/E:(1,2)(14,15)/F:9,10,1,6,5,7,3,11,2,8,4,12,13,15,14,16,17/E:(1,2)/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s5s7;;;s4;s8s9s10;w3;d4;s4;s13;s11s12;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-3.4218,1.4159,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-2.6571,2.0602,0;-1.1275,3.3488,0;.866,-1.5,0;-3.2463,.4314,0;-4.3622,1.7561,0;.866,-2.5,0;-1.8923,2.7045,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-4.7446,1.4339,0;1.299,-2.75,0;
Duplicates	CHEMBL107451_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t0.sdf