CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14625 (11912)

Formula C₂₄H₃₀O₆

MW 414.5

InChIKey RZAMUHXEOMZXET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.5826

PSA 97.74

MR 110.643

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.1153

PM7_Total_Energy_ev -5124.93505

PM7_Electronic_Energy_ev -46705.74771

PM7_Dipole_Debye 7.33775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 399.34

PM7_COSMO_Volue_cubic_ang 502.04

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.873703715635739

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)C

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

InChI 1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3

InChI_3D 1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,21+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:21,20,22,23,9,11,1,3,12,2,10,24,16,8,4,5,14,15,6,7,13,17,19,18,28,25,26,27,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s6;s11s13;s12s14;s12;s3s4s13;s7s16;s10s15s18;s8;s16;s17;s19;s7;d5;d6;d7;d8;s18;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;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;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.0951,7.3632,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.3996,5.6581,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;

Duplicates DB14625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.sdf

Formula	C₂₄H₃₀O₆
MW	414.5
InChIKey	RZAMUHXEOMZXET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.5826
PSA	97.74
MR	110.643
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.1153
PM7_Total_Energy_ev	-5124.93505
PM7_Electronic_Energy_ev	-46705.74771
PM7_Dipole_Debye	7.33775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	399.34
PM7_COSMO_Volue_cubic_ang	502.04
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.873703715635739
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3
InChI_3D	1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,21+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:21,20,22,23,9,11,1,3,12,2,10,24,16,8,4,5,14,15,6,7,13,17,19,18,28,25,26,27,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s6;s11s13;s12s14;s12;s3s4s13;s7s16;s10s15s18;s8;s16;s17;s19;s7;d5;d6;d7;d8;s18;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;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;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.0951,7.3632,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.3996,5.6581,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;
Duplicates	DB14625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14625.sdf