CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107451_s0_t1 (7952)

Formula C₁₂H₁₈NO₄

MW 240.28

InChIKey WNDXECARGWOAJF-HGBBREEZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.7067

PSA 75.96

MR 64.8428

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.79413

PM7_Total_Energy_ev -3084.21493

PM7_Electronic_Energy_ev -19919.39232

PM7_Dipole_Debye 15.62101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.514

PM7_LUMO_Energy_ev 1.08

PM7_COSMO_Area_square_ang 265.95

PM7_COSMO_Volue_cubic_ang 302.01

PM7_Electron_Affinity_ev -1.08

PM7_Ionization_Energy_ev 4.514

PM7_Energy_Gap_ev 5.594

PM7_Global_Hardness_ev 2.797

PM7_Global_Softness_ev 0.3575259206292456

PM7_Chemical_Potential_ev -1.717

PM7_Electronigativity_ev 1.717

PM7_Back_Donation_Energy_ev -0.69925

PM7_Electrophilicity_ev 0.5270091169109761

OPENEYE_Name 2-[1-methyl-1-[4-(nitrosomethylene)cyclohexyl]ethoxy]acetate

SMILES C1C(=CN=O)CCC(C1)C(C)(C)OCC(=O)[O-]

Canonical_SMILES O=N/C=C/1CC[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/h7,10H,3-6,8H2,1-2H3,(H,14,15)/p-1/b9-7-/fC12H18NO4/q-1

InChI_3D 1S/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h7,10H,3-6,8H2,1-2H3,(H,14,15)/b9-7-/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)(3,4)(5,6)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCNOO-OOHHHHHHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s5s7;;;s4;s8s9s10;s3;d4;s4;d13;s11s12;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;

Duplicates CHEMBL107451_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.sdf

Formula	C₁₂H₁₈NO₄
MW	240.28
InChIKey	WNDXECARGWOAJF-HGBBREEZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.7067
PSA	75.96
MR	64.8428
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.79413
PM7_Total_Energy_ev	-3084.21493
PM7_Electronic_Energy_ev	-19919.39232
PM7_Dipole_Debye	15.62101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.514
PM7_LUMO_Energy_ev	1.08
PM7_COSMO_Area_square_ang	265.95
PM7_COSMO_Volue_cubic_ang	302.01
PM7_Electron_Affinity_ev	-1.08
PM7_Ionization_Energy_ev	4.514
PM7_Energy_Gap_ev	5.594
PM7_Global_Hardness_ev	2.797
PM7_Global_Softness_ev	0.3575259206292456
PM7_Chemical_Potential_ev	-1.717
PM7_Electronigativity_ev	1.717
PM7_Back_Donation_Energy_ev	-0.69925
PM7_Electrophilicity_ev	0.5270091169109761
OPENEYE_Name	2-[1-methyl-1-[4-(nitrosomethylene)cyclohexyl]ethoxy]acetate
SMILES	C1C(=CN=O)CCC(C1)C(C)(C)OCC(=O)[O-]
Canonical_SMILES	O=N/C=C/1CC[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/h7,10H,3-6,8H2,1-2H3,(H,14,15)/p-1/b9-7-/fC12H18NO4/q-1
InChI_3D	1S/C12H19NO4/c1-12(2,17-8-11(14)15)10-5-3-9(4-6-10)7-13-16/h7,10H,3-6,8H2,1-2H3,(H,14,15)/b9-7-/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)(3,4)(5,6)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCNOO-OOHHHHHHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s5s7;;;s4;s8s9s10;s3;d4;s4;d13;s11s12;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;
Duplicates	CHEMBL107451_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107451_s0_t1.sdf