CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01479 (1676)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey QGKQXZFZOIQFBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 59

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 4.51

logP 4.141

PSA 40.46

MR 91.6396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.33294

PM7_Total_Energy_ev -3508.09024

PM7_Electronic_Energy_ev -32024.15974

PM7_Dipole_Debye 0.7002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 3.074

PM7_COSMO_Area_square_ang 319.6

PM7_COSMO_Volue_cubic_ang 409.87

PM7_Electron_Affinity_ev -3.074

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 13.075

PM7_Global_Hardness_ev 6.5375

PM7_Global_Softness_ev 0.15296367112810708

PM7_Chemical_Potential_ev -3.4635

PM7_Electronigativity_ev 3.4635

PM7_Back_Donation_Energy_ev -1.634375

PM7_Electrophilicity_ev 0.9174632695984704

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

SMILES C1CC2C(CCC3(C2CCC3(C)O)C)C4(C1CC(CC4)O)C

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

InChI 1/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3

InChI_3D 1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,1,2,5,3,4,7,6,8,9,10,14,11,12,13,15,16,17,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;s1s9;s2;s3s11;s4s11;s5s9;s7s10s12;s6s13;s8s16;s15;s16;s17;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.5742,3.7925,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates DB01479;DB01513

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	QGKQXZFZOIQFBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	59
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	4.51
logP	4.141
PSA	40.46
MR	91.6396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.33294
PM7_Total_Energy_ev	-3508.09024
PM7_Electronic_Energy_ev	-32024.15974
PM7_Dipole_Debye	0.7002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	3.074
PM7_COSMO_Area_square_ang	319.6
PM7_COSMO_Volue_cubic_ang	409.87
PM7_Electron_Affinity_ev	-3.074
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	13.075
PM7_Global_Hardness_ev	6.5375
PM7_Global_Softness_ev	0.15296367112810708
PM7_Chemical_Potential_ev	-3.4635
PM7_Electronigativity_ev	3.4635
PM7_Back_Donation_Energy_ev	-1.634375
PM7_Electrophilicity_ev	0.9174632695984704
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1CC2C(CCC3(C2CCC3(C)O)C)C4(C1CC(CC4)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3
InChI_3D	1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,1,2,5,3,4,7,6,8,9,10,14,11,12,13,15,16,17,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;s1s9;s2;s3s11;s4s11;s5s9;s7s10s12;s6s13;s8s16;s15;s16;s17;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.5742,3.7925,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	DB01479;DB01513
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01479.sdf