CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06257 (5756)

Formula C₁₉H₃₀O₃

MW 306.44

InChIKey OEVZKEVBDIDVOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.6418

PSA 60.69

MR 87.4824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.24318

PM7_Total_Energy_ev -3625.68971

PM7_Electronic_Energy_ev -31210.32872

PM7_Dipole_Debye 2.97728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 313.62

PM7_COSMO_Volue_cubic_ang 393.69

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 1.8768484848484848

OPENEYE_Name (3~{S},7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,17-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)O)C1)C

InChI 1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3

InChI_3D 1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,4,6,7,5,8,9,3,1,2,14,12,11,10,15,13,16,17,21,20,22/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s3s7;s6;s2s8s11;s9s12s15;s16;s17;s10;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.8155,-.9379,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;-.4925,.0863,0;4.8965,3.4102,0;.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;4.3078,-1.0253,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates DB06257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.sdf

Formula	C₁₉H₃₀O₃
MW	306.44
InChIKey	OEVZKEVBDIDVOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.6418
PSA	60.69
MR	87.4824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.24318
PM7_Total_Energy_ev	-3625.68971
PM7_Electronic_Energy_ev	-31210.32872
PM7_Dipole_Debye	2.97728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	313.62
PM7_COSMO_Volue_cubic_ang	393.69
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	1.8768484848484848
OPENEYE_Name	(3~{S},7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,17-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)O)C1)C
InChI	1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3
InChI_3D	1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,4,6,7,5,8,9,3,1,2,14,12,11,10,15,13,16,17,21,20,22/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s3s7;s6;s2s8s11;s9s12s15;s16;s17;s10;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.8155,-.9379,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;-.4925,.0863,0;4.8965,3.4102,0;.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;4.3078,-1.0253,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	DB06257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06257.sdf