CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14641 (11931)

Formula C₂₇H₃₆O₆

MW 456.58

InChIKey ONMZMZJEZHMWQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.1116

PSA 78.9

MR 125.56

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.55346

PM7_Total_Energy_ev -5576.21005

PM7_Electronic_Energy_ev -52127.92098

PM7_Dipole_Debye 2.04419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 474.68

PM7_COSMO_Volue_cubic_ang 563.01

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 2.1633249730893436

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-13-methyl-16,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC(=O)CC)OC(=O)CC)C)OC(=O)CC

Canonical_SMILES CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2OC(=O)CC)OC(=O)CC)C

InChI 1/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3

InChI_3D 1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

AuxInfo 1/0/N:22,23,24,21,25,26,27,10,2,11,1,12,13,3,14,5,6,4,15,16,17,18,7,8,9,19,20,28,29,30,31,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s5;s10;;s12;;s4s12;s11s15;s14s16;s14;s18;s13s17s19;s20;;;;s7s22;s8s23;s9s24;d7;d8;d9;s6s7;s8s18;s9s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;7.6842,4.3273,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-2.5944,-2.5038,0;8.963,2.7895,0;3.1418,6.8357,0;-1.7291,-2.0025,0;8.3236,3.5584,0;3.7863,6.071,0;.0029,-2,0;8.0304,5.2654,0;5.4152,5.4823,0;-.8653,-.5013,0;6.6986,4.158,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;8.5785,2.4698,0;9.3474,3.1092,0;9.2826,2.405,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;7.9391,3.2387,0;8.708,3.8781,0;4.1686,6.3933,0;3.404,5.7488,0;

Duplicates DB14641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.sdf

Formula	C₂₇H₃₆O₆
MW	456.58
InChIKey	ONMZMZJEZHMWQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.1116
PSA	78.9
MR	125.56
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.55346
PM7_Total_Energy_ev	-5576.21005
PM7_Electronic_Energy_ev	-52127.92098
PM7_Dipole_Debye	2.04419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	474.68
PM7_COSMO_Volue_cubic_ang	563.01
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	2.1633249730893436
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-13-methyl-16,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OC(=O)CC)OC(=O)CC)C)OC(=O)CC
Canonical_SMILES	CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2OC(=O)CC)OC(=O)CC)C
InChI	1/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3
InChI_3D	1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1
AuxInfo	1/0/N:22,23,24,21,25,26,27,10,2,11,1,12,13,3,14,5,6,4,15,16,17,18,7,8,9,19,20,28,29,30,31,32,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s5;s10;;s12;;s4s12;s11s15;s14s16;s14;s18;s13s17s19;s20;;;;s7s22;s8s23;s9s24;d7;d8;d9;s6s7;s8s18;s9s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;7.6842,4.3273,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-2.5944,-2.5038,0;8.963,2.7895,0;3.1418,6.8357,0;-1.7291,-2.0025,0;8.3236,3.5584,0;3.7863,6.071,0;.0029,-2,0;8.0304,5.2654,0;5.4152,5.4823,0;-.8653,-.5013,0;6.6986,4.158,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;8.5785,2.4698,0;9.3474,3.1092,0;9.2826,2.405,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;7.9391,3.2387,0;8.708,3.8781,0;4.1686,6.3933,0;3.404,5.7488,0;
Duplicates	DB14641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14641.sdf