CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17049_t0 (13302)

Formula C₃₀H₄₀O₄

MW 464.64

InChIKey JFACETXYABVHFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.7861

PSA 63.6

MR 135.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.3424

PM7_Total_Energy_ev -5405.96877

PM7_Electronic_Energy_ev -56437.56102

PM7_Dipole_Debye 6.13386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 444.71

PM7_COSMO_Volue_cubic_ang 586.85

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 3.344441774237847

OPENEYE_Name methyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate

SMILES C1=C2C(=CC(=O)C(=C2C)O)C3(C(=C1)C4(CCC5(CCC(CC5C4(CC3)C)(C(=O)OC)C)C)C)C

Canonical_SMILES COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI 1/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3

InChI_3D 1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

AuxInfo 1/0/N:24,28,27,25,26,29,30,1,2,16,13,15,11,12,14,3,17,6,4,5,9,8,18,7,10,22,21,19,20,23,31,33,32,34/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3s4;s4;d6;d2;s3s7;;;;;s11;s12;s13;;s17;s5s8s11;s8s12;s10s13s17;s15s16s18;s14s18s20;s6;s19;s20;s21;s22;s23;;d9;d10;s7;s10s30;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;4.9756,5.9155,0;2.6401,2.5522,0;5.281,1.0517,0;6.9982,4.0965,0;3.5105,3.0678,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;1.1373,.6611,0;3.533,2.0477,0;7.2253,5.9448,0;6.1346,3.582,0;5.2673,2.0719,0;3.3404,6.4866,0;-.8646,1.5245,0;5.3053,6.8596,0;-.8664,-.4993,0;3.9931,5.729,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;3.2859,1.6131,0;3.0984,2.2949,0;3.7802,2.4824,0;7.6125,5.6284,0;6.8382,6.2612,0;7.5417,6.332,0;6.6346,3.5863,0;5.6346,3.5777,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;2.9616,6.1602,0;3.7191,6.813,0;3.014,6.8654,0;-.8668,-.9993,0;

Duplicates DB17049_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.sdf

Formula	C₃₀H₄₀O₄
MW	464.64
InChIKey	JFACETXYABVHFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.7861
PSA	63.6
MR	135.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.3424
PM7_Total_Energy_ev	-5405.96877
PM7_Electronic_Energy_ev	-56437.56102
PM7_Dipole_Debye	6.13386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	444.71
PM7_COSMO_Volue_cubic_ang	586.85
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	3.344441774237847
OPENEYE_Name	methyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate
SMILES	C1=C2C(=CC(=O)C(=C2C)O)C3(C(=C1)C4(CCC5(CCC(CC5C4(CC3)C)(C(=O)OC)C)C)C)C
Canonical_SMILES	COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
InChI	1/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3
InChI_3D	1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
AuxInfo	1/0/N:24,28,27,25,26,29,30,1,2,16,13,15,11,12,14,3,17,6,4,5,9,8,18,7,10,22,21,19,20,23,31,33,32,34/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3s4;s4;d6;d2;s3s7;;;;;s11;s12;s13;;s17;s5s8s11;s8s12;s10s13s17;s15s16s18;s14s18s20;s6;s19;s20;s21;s22;s23;;d9;d10;s7;s10s30;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;4.9756,5.9155,0;2.6401,2.5522,0;5.281,1.0517,0;6.9982,4.0965,0;3.5105,3.0678,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;1.1373,.6611,0;3.533,2.0477,0;7.2253,5.9448,0;6.1346,3.582,0;5.2673,2.0719,0;3.3404,6.4866,0;-.8646,1.5245,0;5.3053,6.8596,0;-.8664,-.4993,0;3.9931,5.729,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;3.2859,1.6131,0;3.0984,2.2949,0;3.7802,2.4824,0;7.6125,5.6284,0;6.8382,6.2612,0;7.5417,6.332,0;6.6346,3.5863,0;5.6346,3.5777,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;2.9616,6.1602,0;3.7191,6.813,0;3.014,6.8654,0;-.8668,-.9993,0;
Duplicates	DB17049_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17049_t0.sdf