CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14540_t0 (11890)

Formula C₂₅H₃₆O₆

MW 432.56

InChIKey BMCQMVFGOVHVNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1326

PSA 100.9

MR 116.886

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.29359

PM7_Total_Energy_ev -5329.70033

PM7_Electronic_Energy_ev -51866.45938

PM7_Dipole_Debye 2.34029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 416.41

PM7_COSMO_Volue_cubic_ang 537.37

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.76

PM7_Global_Hardness_ev 4.88

PM7_Global_Softness_ev 0.20491803278688525

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.22

PM7_Electrophilicity_ev 2.5094878073770492

OPENEYE_Name [(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] butanoate

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)CO)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO

InChI 1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3

InChI_3D 1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

AuxInfo 1/0/N:22,20,21,25,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,30,26,29,27,28,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22s24;d3;d4;d5;s16;s23;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.9981,4.1641,0;8.3151,4.0153,0;4.0908,4.366,0;.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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.8796,7.9225,0;2.115,7.278,0;2.1751,7.9826,0;7.4184,4.6831,0;7.2428,3.6986,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;8.6372,4.3977,0;

Duplicates DB14540_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.sdf

Formula	C₂₅H₃₆O₆
MW	432.56
InChIKey	BMCQMVFGOVHVNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1326
PSA	100.9
MR	116.886
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.29359
PM7_Total_Energy_ev	-5329.70033
PM7_Electronic_Energy_ev	-51866.45938
PM7_Dipole_Debye	2.34029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	416.41
PM7_COSMO_Volue_cubic_ang	537.37
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.76
PM7_Global_Hardness_ev	4.88
PM7_Global_Softness_ev	0.20491803278688525
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.22
PM7_Electrophilicity_ev	2.5094878073770492
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] butanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)CO)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
InChI	1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
InChI_3D	1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
AuxInfo	1/0/N:22,20,21,25,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,30,26,29,27,28,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22s24;d3;d4;d5;s16;s23;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;1.9981,4.1641,0;8.3151,4.0153,0;4.0908,4.366,0;.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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.8796,7.9225,0;2.115,7.278,0;2.1751,7.9826,0;7.4184,4.6831,0;7.2428,3.6986,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;8.6372,4.3977,0;
Duplicates	DB14540_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14540_t0.sdf