CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09535_s0 (9015)

Formula C₂₄H₂₇NO₂

MW 361.48

InChIKey FMJSMJQBSVNSBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 5.77168

PSA 50.09

MR 110.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.1335

PM7_Total_Energy_ev -4088.42119

PM7_Electronic_Energy_ev -35046.762

PM7_Dipole_Debye 5.79808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 400.26

PM7_COSMO_Volue_cubic_ang 487.69

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 3.3516700519070186

OPENEYE_Name [(2~{R})-2-ethylhexyl] 2-cyano-3,3-diphenyl-prop-2-enoate

SMILES C(#N)C(=C(c1ccccc1)c2ccccc2)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC

InChI 1/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3

InChI_3D 1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,2,3,4,5,6,7,22,8,9,10,11,1,23,24,12,13,14,15,16,25,26,27/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;s1;s12s13d14;s14;;;s17;s18;s19;s21;;s20s22s23;t1;d16;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-1.7321,3.0104,0;;3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;2.392,5.3931,0;3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;1.5215,4.8905,0;2.389,3.388,0;0,2.0104,0;1.5155,3.8854,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;-2,9.0104,0;-2,7.0104,0;-1,9.0104,0;-1,7.0104,0;0,9.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;-2.5981,2.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;2.3927,5.8931,0;3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0892,5.1418,0;2.3905,2.888,0;-2,8.5104,0;-2,9.5104,0;-2.5,9.0104,0;-2,6.5104,0;-2,7.5104,0;-2.5,7.0104,0;-1,9.5104,0;-1,8.5104,0;-1,7.5104,0;-1,6.5104,0;.5,9.0104,0;0,9.5104,0;.5,8.0104,0;-.5,8.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,7.0104,0;

Duplicates DB09535_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.sdf

Formula	C₂₄H₂₇NO₂
MW	361.48
InChIKey	FMJSMJQBSVNSBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	5.77168
PSA	50.09
MR	110.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.1335
PM7_Total_Energy_ev	-4088.42119
PM7_Electronic_Energy_ev	-35046.762
PM7_Dipole_Debye	5.79808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	400.26
PM7_COSMO_Volue_cubic_ang	487.69
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	3.3516700519070186
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 2-cyano-3,3-diphenyl-prop-2-enoate
SMILES	C(#N)C(=C(c1ccccc1)c2ccccc2)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC
InChI	1/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
InChI_3D	1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,2,3,4,5,6,7,22,8,9,10,11,1,23,24,12,13,14,15,16,25,26,27/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;s1;s12s13d14;s14;;;s17;s18;s19;s21;;s20s22s23;t1;d16;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-1.7321,3.0104,0;;3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;2.392,5.3931,0;3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;1.5215,4.8905,0;2.389,3.388,0;0,2.0104,0;1.5155,3.8854,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;-2,9.0104,0;-2,7.0104,0;-1,9.0104,0;-1,7.0104,0;0,9.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;-2.5981,2.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;2.3927,5.8931,0;3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0892,5.1418,0;2.3905,2.888,0;-2,8.5104,0;-2,9.5104,0;-2.5,9.0104,0;-2,6.5104,0;-2,7.5104,0;-2.5,7.0104,0;-1,9.5104,0;-1,8.5104,0;-1,7.5104,0;-1,6.5104,0;.5,9.0104,0;0,9.5104,0;.5,8.0104,0;-.5,8.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,7.0104,0;
Duplicates	DB09535_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09535_s0.sdf