CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01455 (1636)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey VVUQRXPUVKXAIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

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 2.33

logP 3.2809

PSA 40.46

MR 81.7736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.76632

PM7_Total_Energy_ev -3180.66984

PM7_Electronic_Energy_ev -26026.03166

PM7_Dipole_Debye 2.93888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 1.149

PM7_COSMO_Area_square_ang 299.58

PM7_COSMO_Volue_cubic_ang 362.81

PM7_Electron_Affinity_ev -1.149

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.0905

PM7_Electronigativity_ev 4.0905

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.596735399370169

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

SMILES C1=C2CC(CCC2C3CCC4(C(C3C1)CCC4O)C)O

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

InChI 1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3

InChI_3D 1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

AuxInfo 1/0/N:18,1,8,3,5,6,9,7,10,4,2,15,11,13,12,14,16,17,19,20/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;s6;s7;s2s5;s3;s7s11s12;s6s12;s4s8;s9;s10s14s16;s17;s15;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates DB01455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	VVUQRXPUVKXAIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
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	2.33
logP	3.2809
PSA	40.46
MR	81.7736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.76632
PM7_Total_Energy_ev	-3180.66984
PM7_Electronic_Energy_ev	-26026.03166
PM7_Dipole_Debye	2.93888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	1.149
PM7_COSMO_Area_square_ang	299.58
PM7_COSMO_Volue_cubic_ang	362.81
PM7_Electron_Affinity_ev	-1.149
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.0905
PM7_Electronigativity_ev	4.0905
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.596735399370169
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1=C2CC(CCC2C3CCC4(C(C3C1)CCC4O)C)O
Canonical_SMILES	O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1
InChI	1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3
InChI_3D	1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
AuxInfo	1/0/N:18,1,8,3,5,6,9,7,10,4,2,15,11,13,12,14,16,17,19,20/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;s6;s7;s2s5;s3;s7s11s12;s6s12;s4s8;s9;s10s14s16;s17;s15;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	DB01455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01455.sdf