CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11226_s0 (9073)

Formula C₂₅H₂₉NO₃

MW 391.51

InChIKey WAJCJDLRJVDSSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.58

logP 5.78028

PSA 59.32

MR 116.616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.00863

PM7_Total_Energy_ev -4533.36305

PM7_Electronic_Energy_ev -40006.79535

PM7_Dipole_Debye 7.29381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 425.63

PM7_COSMO_Volue_cubic_ang 522.24

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.136168500358766

OPENEYE_Name [(2~{R})-2-ethylhexyl] (~{Z})-2-cyano-3-(4-methoxyphenyl)-3-phenyl-prop-2-enoate

SMILES C(#N)C(=C(c1ccccc1)c2ccc(cc2)OC)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)/C(=C(c1ccc(cc1)OC)/c1ccccc1)/C#N)CC

InChI 1/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3

InChI_3D 1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3/b24-23-/t19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,2,3,4,23,5,6,7,8,9,10,1,24,25,11,12,13,14,15,16,26,27,28,29/E:(8,9)(11,12)(13,14)(15,16)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;s1;s11s12w14;s14;;;;s17;s18;s20;s22;;s21s23s24;t1;d16;s13s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.7321,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,3.3829,0;1.5126,4.8854,0;3.2507,3.8855,0;2.3832,5.388,0;0,2.0104,0;1.5155,3.8854,0;3.2566,4.8906,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;-2,9.0104,0;-2,7.0104,0;4.9887,4.8906,0;-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;4.1226,5.3906,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,2.8829,0;1.0793,5.1348,0;3.6829,3.6342,0;2.3817,5.888,0;-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;4.7387,4.4576,0;5.2387,5.3236,0;5.4217,4.6406,0;-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 DB11226_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.sdf

Formula	C₂₅H₂₉NO₃
MW	391.51
InChIKey	WAJCJDLRJVDSSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.58
logP	5.78028
PSA	59.32
MR	116.616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.00863
PM7_Total_Energy_ev	-4533.36305
PM7_Electronic_Energy_ev	-40006.79535
PM7_Dipole_Debye	7.29381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	425.63
PM7_COSMO_Volue_cubic_ang	522.24
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.136168500358766
OPENEYE_Name	[(2~{R})-2-ethylhexyl] (~{Z})-2-cyano-3-(4-methoxyphenyl)-3-phenyl-prop-2-enoate
SMILES	C(#N)C(=C(c1ccccc1)c2ccc(cc2)OC)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)/C(=C(c1ccc(cc1)OC)/c1ccccc1)/C#N)CC
InChI	1/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3
InChI_3D	1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3/b24-23-/t19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,2,3,4,23,5,6,7,8,9,10,1,24,25,11,12,13,14,15,16,26,27,28,29/E:(8,9)(11,12)(13,14)(15,16)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;s1;s11s12w14;s14;;;;s17;s18;s20;s22;;s21s23s24;t1;d16;s13s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.7321,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,3.3829,0;1.5126,4.8854,0;3.2507,3.8855,0;2.3832,5.388,0;0,2.0104,0;1.5155,3.8854,0;3.2566,4.8906,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;-2,9.0104,0;-2,7.0104,0;4.9887,4.8906,0;-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;4.1226,5.3906,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,2.8829,0;1.0793,5.1348,0;3.6829,3.6342,0;2.3817,5.888,0;-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;4.7387,4.4576,0;5.2387,5.3236,0;5.4217,4.6406,0;-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	DB11226_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11226_s0.sdf