CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11495 (9232)

Formula C₁₉H₃₄O₃

MW 310.48

InChIKey NFGXHKASABOEEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.062

PSA 35.53

MR 94.907

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.4062

PM7_Total_Energy_ev -3679.53802

PM7_Electronic_Energy_ev -29311.70101

PM7_Dipole_Debye 2.48634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 392.86

PM7_COSMO_Volue_cubic_ang 451.22

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.7315783425414364

OPENEYE_Name isopropyl (2~{E},4~{E},7~{S})-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate

SMILES C(=CCC(C)CCCC(C)(C)OC)C(=CC(=O)OC(C)C)C

Canonical_SMILES COC(CCC[C@@H](C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C

InChI 1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3

InChI_3D 1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1

AuxInfo 1/0/N:8,9,7,6,10,11,12,3,14,13,1,15,16,2,18,17,4,5,19,20,22,21/E:(1,2)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;;;s3;;s14;s14;s7s13s15;s8s9;s10s11s16;d5;s5s18;s12s19;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-2.5,-1.866,0;3.5,2.5981,0;2.5,3.5981,0;-6.5,-1.866,0;-7.5,-.866,0;-6.5,1.134,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;2.5,2.5981,0;-6.5,-.866,0;1.5,.866,0;1.5,2.5981,0;-6.5,.134,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;3.5,2.0981,0;3.5,3.0981,0;4,2.5981,0;3,3.5981,0;2,3.5981,0;2.5,4.0981,0;-7,-1.866,0;-6,-1.866,0;-6.5,-2.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-7,1.134,0;-6,1.134,0;-6.5,1.634,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;2.5,2.0981,0;

Duplicates DB11495

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.sdf

Formula	C₁₉H₃₄O₃
MW	310.48
InChIKey	NFGXHKASABOEEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.062
PSA	35.53
MR	94.907
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.4062
PM7_Total_Energy_ev	-3679.53802
PM7_Electronic_Energy_ev	-29311.70101
PM7_Dipole_Debye	2.48634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	392.86
PM7_COSMO_Volue_cubic_ang	451.22
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.7315783425414364
OPENEYE_Name	isopropyl (2~{E},4~{E},7~{S})-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate
SMILES	C(=CCC(C)CCCC(C)(C)OC)C(=CC(=O)OC(C)C)C
Canonical_SMILES	COC(CCC[C@@H](C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C
InChI	1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3
InChI_3D	1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1
AuxInfo	1/0/N:8,9,7,6,10,11,12,3,14,13,1,15,16,2,18,17,4,5,19,20,22,21/E:(1,2)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;s4;;;;;;;s3;;s14;s14;s7s13s15;s8s9;s10s11s16;d5;s5s18;s12s19;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-2.5,-1.866,0;3.5,2.5981,0;2.5,3.5981,0;-6.5,-1.866,0;-7.5,-.866,0;-6.5,1.134,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;2.5,2.5981,0;-6.5,-.866,0;1.5,.866,0;1.5,2.5981,0;-6.5,.134,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;3.5,2.0981,0;3.5,3.0981,0;4,2.5981,0;3,3.5981,0;2,3.5981,0;2.5,4.0981,0;-7,-1.866,0;-6,-1.866,0;-6.5,-2.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-7,1.134,0;-6,1.134,0;-6.5,1.634,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;2.5,2.0981,0;
Duplicates	DB11495
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11495.sdf