CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14543 (11894)

Formula C₂₈H₄₀O₇

MW 488.62

InChIKey FOGXJPFPZOHSQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.0935

PSA 106.97

MR 131.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.67194

PM7_Total_Energy_ev -6047.71113

PM7_Electronic_Energy_ev -61787.81736

PM7_Dipole_Debye 2.85612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 474.72

PM7_COSMO_Volue_cubic_ang 610.62

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.76

PM7_Global_Hardness_ev 4.88

PM7_Global_Softness_ev 0.20491803278688525

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.22

PM7_Electrophilicity_ev 2.4953099385245903

OPENEYE_Name [(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-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)COC(=O)CC)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)COC(=O)CC

InChI 1/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3

InChI_3D 1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

AuxInfo 1/0/N:24,23,21,22,28,27,26,7,9,8,11,10,12,1,13,25,2,3,14,15,17,4,6,5,16,18,20,19,29,33,30,32,31,35,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s9;s11s14;s14;s13s16;s2s10s16;s4s12;s13s15s19;s18;s20;;;s4;s5;s6s23;s24s26;d3;d4;d5;d6;s17;s5s19;s6s25;s1;s7;s7;s8;s8;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;s28;s28;s33;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;8.9593,4.7801,0;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;10.9283,4.4291,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;9.9438,4.6046,0;3.1418,6.8357,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;8.6191,5.7205,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;.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;11.016,4.9213,0;10.8405,3.9369,0;11.4205,4.3413,0;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;10.0315,5.0969,0;9.856,4.1124,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;

Duplicates DB14543

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.sdf

Formula	C₂₈H₄₀O₇
MW	488.62
InChIKey	FOGXJPFPZOHSQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.0935
PSA	106.97
MR	131.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.67194
PM7_Total_Energy_ev	-6047.71113
PM7_Electronic_Energy_ev	-61787.81736
PM7_Dipole_Debye	2.85612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	474.72
PM7_COSMO_Volue_cubic_ang	610.62
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.76
PM7_Global_Hardness_ev	4.88
PM7_Global_Softness_ev	0.20491803278688525
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.22
PM7_Electrophilicity_ev	2.4953099385245903
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-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)COC(=O)CC)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)COC(=O)CC
InChI	1/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
InChI_3D	1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
AuxInfo	1/0/N:24,23,21,22,28,27,26,7,9,8,11,10,12,1,13,25,2,3,14,15,17,4,6,5,16,18,20,19,29,33,30,32,31,35,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s9;s11s14;s14;s13s16;s2s10s16;s4s12;s13s15s19;s18;s20;;;s4;s5;s6s23;s24s26;d3;d4;d5;d6;s17;s5s19;s6s25;s1;s7;s7;s8;s8;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;s28;s28;s33;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;8.9593,4.7801,0;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;10.9283,4.4291,0;2.4973,7.6003,0;7.3306,4.1908,0;3.7863,6.071,0;9.9438,4.6046,0;3.1418,6.8357,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;8.6191,5.7205,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;.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;11.016,4.9213,0;10.8405,3.9369,0;11.4205,4.3413,0;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;10.0315,5.0969,0;9.856,4.1124,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;
Duplicates	DB14543
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14543.sdf