CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01130 (1322)

Formula C₂₇H₃₆O₈

MW 488.58

InChIKey FNPXMHRZILFCKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.6993

PSA 116.2

MR 127.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.42628

PM7_Total_Energy_ev -6164.89623

PM7_Electronic_Energy_ev -60816.29725

PM7_Dipole_Debye 3.99798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 475.36

PM7_COSMO_Volue_cubic_ang 587.3

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.830494086481858

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

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC)OC(=O)OCC)C)O)C

Canonical_SMILES CCOC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC

InChI 1/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3

InChI_3D 1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:23,24,21,22,26,27,9,10,1,11,3,12,2,13,25,4,5,14,15,17,6,7,16,8,18,20,19,28,32,29,30,31,35,33,34/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;s11;;s10;s11s14;s14;s13s16;s3s4s16;s6s12;s13s15s19;s18;s20;;;s6;s7s23;s24;d5;d6;d7;d8;s17;s7s25;s8s19;s8s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;8.4761,4.2065,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;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;10.4451,3.8555,0;1.8175,5.7194,0;6.8474,3.6172,0;9.4606,4.031,0;2.8019,5.8952,0;-.8653,-.5013,0;5.5227,4.7331,0;8.1359,5.1468,0;5.4152,5.4823,0;1.9981,4.1641,0;7.8319,3.4417,0;4.0908,4.366,0;3.7863,6.071,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;1.7295,6.2116,0;1.9054,5.2272,0;1.3252,5.6315,0;6.9352,4.1094,0;6.7597,3.125,0;9.5484,4.5232,0;9.3729,3.5388,0;2.8898,5.403,0;2.714,6.3874,0;1.5057,4.2509,0;

Duplicates DB01130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.sdf

Formula	C₂₇H₃₆O₈
MW	488.58
InChIKey	FNPXMHRZILFCKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.6993
PSA	116.2
MR	127.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.42628
PM7_Total_Energy_ev	-6164.89623
PM7_Electronic_Energy_ev	-60816.29725
PM7_Dipole_Debye	3.99798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	475.36
PM7_COSMO_Volue_cubic_ang	587.3
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.830494086481858
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC)OC(=O)OCC)C)O)C
Canonical_SMILES	CCOC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
InChI	1/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
InChI_3D	1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:23,24,21,22,26,27,9,10,1,11,3,12,2,13,25,4,5,14,15,17,6,7,16,8,18,20,19,28,32,29,30,31,35,33,34/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;s11;;s10;s11s14;s14;s13s16;s3s4s16;s6s12;s13s15s19;s18;s20;;;s6;s7s23;s24;d5;d6;d7;d8;s17;s7s25;s8s19;s8s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;8.4761,4.2065,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;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;10.4451,3.8555,0;1.8175,5.7194,0;6.8474,3.6172,0;9.4606,4.031,0;2.8019,5.8952,0;-.8653,-.5013,0;5.5227,4.7331,0;8.1359,5.1468,0;5.4152,5.4823,0;1.9981,4.1641,0;7.8319,3.4417,0;4.0908,4.366,0;3.7863,6.071,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;1.7295,6.2116,0;1.9054,5.2272,0;1.3252,5.6315,0;6.9352,4.1094,0;6.7597,3.125,0;9.5484,4.5232,0;9.3729,3.5388,0;2.8898,5.403,0;2.714,6.3874,0;1.5057,4.2509,0;
Duplicates	DB01130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01130.sdf