CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11529 (9263)

Formula C₂₃H₃₀O₃

MW 354.49

InChIKey OKHAOBQKCCIRLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.1706

PSA 54.37

MR 103.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.29986

PM7_Total_Energy_ev -4115.97408

PM7_Electronic_Energy_ev -37338.21595

PM7_Dipole_Debye 3.21666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 356.84

PM7_COSMO_Volue_cubic_ang 455.06

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 2.7716028143440763

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2C(=CC3C4CC(=C)C(C4(CCC3C2(CCC1=O)C)C)(C(=O)C)O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(O)C(=O)C)C)C)C

InChI 1/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3

InChI_3D 1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1

AuxInfo 1/0/N:20,7,21,22,23,9,12,11,13,2,10,1,4,6,8,5,14,16,3,15,17,19,18,25,24,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s5;s6;s9;;s12;s2;s10s14;s12s14;s3s11s16;s6s8;s13s15s18;s4;s8;s17;s19;d5;d8;s18;s1;s2;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;5.8629,3.7927,0;.8677,-.9977,0;3.9075,-.2483,0;6.9625,3.513,0;7.3927,2.7615,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6928,4.2629,0;

Duplicates DB11529

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.sdf

Formula	C₂₃H₃₀O₃
MW	354.49
InChIKey	OKHAOBQKCCIRLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.1706
PSA	54.37
MR	103.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.29986
PM7_Total_Energy_ev	-4115.97408
PM7_Electronic_Energy_ev	-37338.21595
PM7_Dipole_Debye	3.21666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	356.84
PM7_COSMO_Volue_cubic_ang	455.06
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	2.7716028143440763
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CC3C4CC(=C)C(C4(CCC3C2(CCC1=O)C)C)(C(=O)C)O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(O)C(=O)C)C)C)C
InChI	1/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3
InChI_3D	1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1
AuxInfo	1/0/N:20,7,21,22,23,9,12,11,13,2,10,1,4,6,8,5,14,16,3,15,17,19,18,25,24,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s5;s6;s9;;s12;s2;s10s14;s12s14;s3s11s16;s6s8;s13s15s18;s4;s8;s17;s19;d5;d8;s18;s1;s2;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;5.8629,3.7927,0;.8677,-.9977,0;3.9075,-.2483,0;6.9625,3.513,0;7.3927,2.7615,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6928,4.2629,0;
Duplicates	DB11529
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11529.sdf