CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05212 (5368)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey JJKOQZHWYLMASZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

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 2.26

logP 2.6452

PSA 60.69

MR 95.2964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.67997

PM7_Total_Energy_ev -3869.76988

PM7_Electronic_Energy_ev -34346.64097

PM7_Dipole_Debye 2.7277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 336.33

PM7_COSMO_Volue_cubic_ang 425.8

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 1.8844926160337552

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

SMILES C#CC1(CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O

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

InChI 1/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3

InChI_3D 1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:1,20,21,2,8,7,6,10,11,9,5,3,4,16,13,14,12,15,18,19,17,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;;;;s6;s8;s7;s3;s7;s6;s12s13s14;s5s8;s2s9;s4s10s13;s11s14s17;s18;s19;s12;s16;s17;s1;s3;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;s24;/rC:3.4464,5.1306,0;4.0908,4.366,0;2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;.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;3.1241,5.5129,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.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;.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 DB05212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	JJKOQZHWYLMASZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
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	2.26
logP	2.6452
PSA	60.69
MR	95.2964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.67997
PM7_Total_Energy_ev	-3869.76988
PM7_Electronic_Energy_ev	-34346.64097
PM7_Dipole_Debye	2.7277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	336.33
PM7_COSMO_Volue_cubic_ang	425.8
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	1.8844926160337552
OPENEYE_Name	(3~{S},7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILES	C#CC1(CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O
InChI	1/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3
InChI_3D	1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:1,20,21,2,8,7,6,10,11,9,5,3,4,16,13,14,12,15,18,19,17,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;;;;s6;s8;s7;s3;s7;s6;s12s13s14;s5s8;s2s9;s4s10s13;s11s14s17;s18;s19;s12;s16;s17;s1;s3;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;s24;/rC:3.4464,5.1306,0;4.0908,4.366,0;2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;.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;3.1241,5.5129,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.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;.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	DB05212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05212.sdf