CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01530 (1737)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey CBMYJHIOYJEBSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.7509

PSA 40.46

MR 86.7946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.36405

PM7_Total_Energy_ev -3357.98906

PM7_Electronic_Energy_ev -29620.4609

PM7_Dipole_Debye 0.85535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev 3.009

PM7_COSMO_Area_square_ang 307.45

PM7_COSMO_Volue_cubic_ang 389.18

PM7_Electron_Affinity_ev -3.009

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 13.038

PM7_Global_Hardness_ev 6.519

PM7_Global_Softness_ev 0.15339776039269826

PM7_Chemical_Potential_ev -3.51

PM7_Electronigativity_ev 3.51

PM7_Back_Donation_Energy_ev -1.62975

PM7_Electrophilicity_ev 0.944937873907041

OPENEYE_Name (3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol

SMILES C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)O

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

InChI 1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3

InChI_3D 1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,5,6,4,8,7,9,10,14,11,12,13,15,16,17,20,21/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s6s9;s5;s8s10s13;s7s12s15;s16;s17;s14;s15;s1;s1;s2;s2;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;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;4.8965,3.4102,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates DB01530;DB03882;DB03926

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	CBMYJHIOYJEBSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.7509
PSA	40.46
MR	86.7946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.36405
PM7_Total_Energy_ev	-3357.98906
PM7_Electronic_Energy_ev	-29620.4609
PM7_Dipole_Debye	0.85535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	3.009
PM7_COSMO_Area_square_ang	307.45
PM7_COSMO_Volue_cubic_ang	389.18
PM7_Electron_Affinity_ev	-3.009
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	13.038
PM7_Global_Hardness_ev	6.519
PM7_Global_Softness_ev	0.15339776039269826
PM7_Chemical_Potential_ev	-3.51
PM7_Electronigativity_ev	3.51
PM7_Back_Donation_Energy_ev	-1.62975
PM7_Electrophilicity_ev	0.944937873907041
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol
SMILES	C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI	1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3
InChI_3D	1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,5,6,4,8,7,9,10,14,11,12,13,15,16,17,20,21/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s6s9;s5;s8s10s13;s7s12s15;s16;s17;s14;s15;s1;s1;s2;s2;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;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;4.8965,3.4102,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	DB01530;DB03882;DB03926
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01530.sdf