CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13472 (11225)

Formula C₂₃H₂₄O₄

MW 364.44

InChIKey GVOUFPWUYJWQSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 5.14

logP 5.3032

PSA 52.6

MR 105.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.35804

PM7_Total_Energy_ev -4330.48428

PM7_Electronic_Energy_ev -34619.62793

PM7_Dipole_Debye 1.68562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 394.65

PM7_COSMO_Volue_cubic_ang 458.99

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.3557928128010275

OPENEYE_Name [4-[(4-acetoxyphenyl)-cyclohexylidene-methyl]phenyl] acetate

SMILES c1cc(ccc1C(=C2CCCCC2)c3ccc(cc3)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C

InChI 1/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

InChI_3D 1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

AuxInfo 1/0/N:22,23,21,19,20,17,18,1,2,3,4,5,6,7,8,15,16,13,9,10,11,12,14,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10d13;;;s13;s13;s17;s18;s19s20;s15;s16;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;;-.866,-2.25,0;0,2.0104,0;-2.6071,-3.2552,0;1.5155,-2.625,0;0,-1.75,0;-.866,4.2604,0;-4.3391,-3.2552,0;1.5126,-3.625,0;2.3801,-2.1225,0;2.3832,-4.1276,0;3.2507,-2.6251,0;3.2566,-3.6302,0;-1.7321,3.7604,0;-5.2052,-3.7552,0;-.866,5.2604,0;-4.3391,-2.2552,0;0,3.7604,0;-3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-1.7322,-4.2526,0;1.0204,-3.5373,0;1.3412,-4.0947,0;2.7012,-1.7391,0;2.058,-1.7401,0;2.061,-4.51,0;2.7031,-4.5119,0;3.7434,-2.71,0;3.4208,-2.1549,0;3.4267,-4.1004,0;3.7488,-3.5424,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-5.4552,-3.3222,0;-4.9552,-4.1882,0;-5.6382,-4.0052,0;

Duplicates DB13472

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.sdf

Formula	C₂₃H₂₄O₄
MW	364.44
InChIKey	GVOUFPWUYJWQSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	5.14
logP	5.3032
PSA	52.6
MR	105.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.35804
PM7_Total_Energy_ev	-4330.48428
PM7_Electronic_Energy_ev	-34619.62793
PM7_Dipole_Debye	1.68562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	394.65
PM7_COSMO_Volue_cubic_ang	458.99
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.3557928128010275
OPENEYE_Name	[4-[(4-acetoxyphenyl)-cyclohexylidene-methyl]phenyl] acetate
SMILES	c1cc(ccc1C(=C2CCCCC2)c3ccc(cc3)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C
InChI	1/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3
InChI_3D	1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3
AuxInfo	1/0/N:22,23,21,19,20,17,18,1,2,3,4,5,6,7,8,15,16,13,9,10,11,12,14,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10d13;;;s13;s13;s17;s18;s19s20;s15;s16;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;;-.866,-2.25,0;0,2.0104,0;-2.6071,-3.2552,0;1.5155,-2.625,0;0,-1.75,0;-.866,4.2604,0;-4.3391,-3.2552,0;1.5126,-3.625,0;2.3801,-2.1225,0;2.3832,-4.1276,0;3.2507,-2.6251,0;3.2566,-3.6302,0;-1.7321,3.7604,0;-5.2052,-3.7552,0;-.866,5.2604,0;-4.3391,-2.2552,0;0,3.7604,0;-3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-1.7322,-4.2526,0;1.0204,-3.5373,0;1.3412,-4.0947,0;2.7012,-1.7391,0;2.058,-1.7401,0;2.061,-4.51,0;2.7031,-4.5119,0;3.7434,-2.71,0;3.4208,-2.1549,0;3.4267,-4.1004,0;3.7488,-3.5424,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-5.4552,-3.3222,0;-4.9552,-4.1882,0;-5.6382,-4.0052,0;
Duplicates	DB13472
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13472.sdf