CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01134 (1327)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey VVOIQBFMTVCINR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.2929

PSA 60.44

MR 119.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.18734

PM7_Total_Energy_ev -4889.33165

PM7_Electronic_Energy_ev -46209.48391

PM7_Dipole_Debye 4.06949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 433.21

PM7_COSMO_Volue_cubic_ang 541.04

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.494060097385956

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)COC(=O)C(C)(C)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)C)C

InChI 1/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3

InChI_3D 1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1

AuxInfo 1/0/N:22,23,24,20,21,6,8,11,10,7,12,9,13,1,25,2,3,15,17,16,14,4,5,26,18,19,27,28,29,30/E:(1,2,3)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s12;s4s10;s8;s12s15;s11s15;s2s9s16;s13s14s17;s18;s19;;;;s4;s5s22s23s24;d3;d4;d5;s5s25;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2813,7.7031,0;3.4006,7.0226,0;4.0007,8.3032,0;6.0059,5.3067,0;4.3409,7.3629,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;5.6656,6.247,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4514,7.2329,0;5.1112,8.1733,0;5.7514,7.8732,0;3.2305,7.4928,0;3.5707,6.5525,0;2.9304,6.8525,0;4.4709,8.4733,0;3.5305,8.1331,0;3.8306,8.7734,0;6.4761,5.4768,0;5.5357,5.1366,0;

Duplicates DB01134

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	VVOIQBFMTVCINR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.2929
PSA	60.44
MR	119.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.18734
PM7_Total_Energy_ev	-4889.33165
PM7_Electronic_Energy_ev	-46209.48391
PM7_Dipole_Debye	4.06949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	433.21
PM7_COSMO_Volue_cubic_ang	541.04
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.494060097385956
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)COC(=O)C(C)(C)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)C)C
InChI	1/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3
InChI_3D	1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
AuxInfo	1/0/N:22,23,24,20,21,6,8,11,10,7,12,9,13,1,25,2,3,15,17,16,14,4,5,26,18,19,27,28,29,30/E:(1,2,3)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s12;s4s10;s8;s12s15;s11s15;s2s9s16;s13s14s17;s18;s19;;;;s4;s5s22s23s24;d3;d4;d5;s5s25;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2813,7.7031,0;3.4006,7.0226,0;4.0007,8.3032,0;6.0059,5.3067,0;4.3409,7.3629,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;5.6656,6.247,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4514,7.2329,0;5.1112,8.1733,0;5.7514,7.8732,0;3.2305,7.4928,0;3.5707,6.5525,0;2.9304,6.8525,0;4.4709,8.4733,0;3.5305,8.1331,0;3.8306,8.7734,0;6.4761,5.4768,0;5.5357,5.1366,0;
Duplicates	DB01134
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01134.sdf