CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06307 (5782)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey CKAXZOYFIHQCBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

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 3.7543

PSA 40.46

MR 94.6086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.67104

PM7_Total_Energy_ev -3602.06364

PM7_Electronic_Energy_ev -32695.92978

PM7_Dipole_Debye 1.00543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev 1.356

PM7_COSMO_Area_square_ang 330.11

PM7_COSMO_Volue_cubic_ang 421.45

PM7_Electron_Affinity_ev -1.356

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 11.39

PM7_Global_Hardness_ev 5.695

PM7_Global_Softness_ev 0.17559262510974538

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.42375

PM7_Electrophilicity_ev 1.6529342405618963

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

SMILES C#CC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O

InChI 1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3

InChI_3D 1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:1,20,21,2,3,4,7,6,5,10,9,8,11,12,16,13,15,14,18,19,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;;;s5;s6;s7;;s3s11;s4;s5s13;s6s13;s7s11;s2s8;s10s12s15;s9s14s17;s18;s19;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;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;3.1241,5.5129,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;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;.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 DB06307

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	CKAXZOYFIHQCBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
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	3.7543
PSA	40.46
MR	94.6086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.67104
PM7_Total_Energy_ev	-3602.06364
PM7_Electronic_Energy_ev	-32695.92978
PM7_Dipole_Debye	1.00543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	1.356
PM7_COSMO_Area_square_ang	330.11
PM7_COSMO_Volue_cubic_ang	421.45
PM7_Electron_Affinity_ev	-1.356
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	11.39
PM7_Global_Hardness_ev	5.695
PM7_Global_Softness_ev	0.17559262510974538
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.42375
PM7_Electrophilicity_ev	1.6529342405618963
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI	1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3
InChI_3D	1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:1,20,21,2,3,4,7,6,5,10,9,8,11,12,16,13,15,14,18,19,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;;;;s5;s6;s7;;s3s11;s4;s5s13;s6s13;s7s11;s2s8;s10s12s15;s9s14s17;s18;s19;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;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;3.1241,5.5129,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;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;.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	DB06307
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06307.sdf