CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12326 (10080)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey LJTSIMVOOOLKOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.496

PSA 55.76

MR 117.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.47273

PM7_Total_Energy_ev -4641.27202

PM7_Electronic_Energy_ev -44250.71073

PM7_Dipole_Debye 3.93536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 405.69

PM7_COSMO_Volue_cubic_ang 547.73

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.343443325008514

OPENEYE_Name (4~{R},5~{R},6~{R})-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

SMILES C1(=C(C(C(C(C1=O)C)CC=C(C)CCC=C(C)CCC=C(C)C)O)OC)OC

Canonical_SMILES COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3

InChI_3D 1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1

AuxInfo 1/0/N:14,15,16,13,17,18,19,21,22,5,24,6,23,4,20,8,9,7,11,12,3,10,1,2,25,26,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;w4;d5;w6;s2;s3;s10s11;s7;s8;s8;s9;s11;;;s4s12;s5;s6;s7s22;s9s21;d3;s10;s1s18;s2s19;s4;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7718,4.1135,0;-5.3695,4.3516,0;-3.3645,7.3482,0;-1.4316,5.0539,0;-6.354,4.176,0;-4.349,7.1727,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4472,5.2295,0;-6.6941,3.2356,0;-6.9983,4.9408,0;-4.9933,7.9374,0;1.4725,3.1448,0;.866,-1.5,0;-1.7313,-1.0038,0;-1.1275,3.3488,0;-5.0293,5.2919,0;-2.7202,6.5835,0;-2.0759,5.8187,0;-4.6892,6.2323,0;1.7328,-.0038,0;-1.852,1.3271,0;0,-1,0;-1.7328,-.0038,0;-2.264,4.0257,0;-5.0473,3.9692,0;-3.1944,7.8184,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3594,4.7373,0;-.535,5.7217,0;.0451,5.3173,0;-6.2239,3.0655,0;-7.1643,3.4057,0;-6.8642,2.7654,0;-7.3806,4.6186,0;-6.6159,5.2629,0;-7.3204,5.3231,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-5.3154,8.3198,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.5591,5.1218,0;-5.4995,5.462,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-1.6935,6.1408,0;-2.4583,5.4965,0;-5.1593,6.4024,0;-4.219,6.0622,0;-2.1741,1.7095,0;

Duplicates DB12326

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	LJTSIMVOOOLKOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.496
PSA	55.76
MR	117.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.47273
PM7_Total_Energy_ev	-4641.27202
PM7_Electronic_Energy_ev	-44250.71073
PM7_Dipole_Debye	3.93536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	405.69
PM7_COSMO_Volue_cubic_ang	547.73
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.343443325008514
OPENEYE_Name	(4~{R},5~{R},6~{R})-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILES	C1(=C(C(C(C(C1=O)C)CC=C(C)CCC=C(C)CCC=C(C)C)O)OC)OC
Canonical_SMILES	COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3
InChI_3D	1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1
AuxInfo	1/0/N:14,15,16,13,17,18,19,21,22,5,24,6,23,4,20,8,9,7,11,12,3,10,1,2,25,26,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;w4;d5;w6;s2;s3;s10s11;s7;s8;s8;s9;s11;;;s4s12;s5;s6;s7s22;s9s21;d3;s10;s1s18;s2s19;s4;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7718,4.1135,0;-5.3695,4.3516,0;-3.3645,7.3482,0;-1.4316,5.0539,0;-6.354,4.176,0;-4.349,7.1727,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4472,5.2295,0;-6.6941,3.2356,0;-6.9983,4.9408,0;-4.9933,7.9374,0;1.4725,3.1448,0;.866,-1.5,0;-1.7313,-1.0038,0;-1.1275,3.3488,0;-5.0293,5.2919,0;-2.7202,6.5835,0;-2.0759,5.8187,0;-4.6892,6.2323,0;1.7328,-.0038,0;-1.852,1.3271,0;0,-1,0;-1.7328,-.0038,0;-2.264,4.0257,0;-5.0473,3.9692,0;-3.1944,7.8184,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3594,4.7373,0;-.535,5.7217,0;.0451,5.3173,0;-6.2239,3.0655,0;-7.1643,3.4057,0;-6.8642,2.7654,0;-7.3806,4.6186,0;-6.6159,5.2629,0;-7.3204,5.3231,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-5.3154,8.3198,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.5591,5.1218,0;-5.4995,5.462,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-1.6935,6.1408,0;-2.4583,5.4965,0;-5.1593,6.4024,0;-4.219,6.0622,0;-2.1741,1.7095,0;
Duplicates	DB12326
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12326.sdf