CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01456_t0 (1637)

Formula C₁₉H₂₆O₂

MW 286.41

InChIKey SQGZFRITSMYKRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.0874

PSA 34.14

MR 84.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.63115

PM7_Total_Energy_ev -3276.28578

PM7_Electronic_Energy_ev -27119.14464

PM7_Dipole_Debye 2.83189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev 0.697

PM7_COSMO_Area_square_ang 298.61

PM7_COSMO_Volue_cubic_ang 370.43

PM7_Electron_Affinity_ev -0.697

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 10.264

PM7_Global_Hardness_ev 5.132

PM7_Global_Softness_ev 0.19485580670303976

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.283

PM7_Electrophilicity_ev 1.9163313522992986

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

SMILES C1=C2CC(=O)CCC2(C3CCC4(C(=O)CCC4C3C1)C)C

Canonical_SMILES O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C

InChI 1/C19H26O2/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/h3,14-16H,4-11H2,1-2H3

InChI_3D 1S/C19H26O2/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/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,5,10,8,7,11,9,12,6,2,3,13,14,15,4,16,17,20,21/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s3;s3;s4;s7;s8;;s11;s5;s10s13;s11s13;s2s9s15;s4s12s14;s16;s17;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:2.6037,-.4989,0;1.7371,0,0;;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB01456_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.sdf

Formula	C₁₉H₂₆O₂
MW	286.41
InChIKey	SQGZFRITSMYKRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.0874
PSA	34.14
MR	84.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.63115
PM7_Total_Energy_ev	-3276.28578
PM7_Electronic_Energy_ev	-27119.14464
PM7_Dipole_Debye	2.83189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	0.697
PM7_COSMO_Area_square_ang	298.61
PM7_COSMO_Volue_cubic_ang	370.43
PM7_Electron_Affinity_ev	-0.697
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	10.264
PM7_Global_Hardness_ev	5.132
PM7_Global_Softness_ev	0.19485580670303976
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.283
PM7_Electrophilicity_ev	1.9163313522992986
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=C2CC(=O)CCC2(C3CCC4(C(=O)CCC4C3C1)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
InChI	1/C19H26O2/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/h3,14-16H,4-11H2,1-2H3
InChI_3D	1S/C19H26O2/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/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,5,10,8,7,11,9,12,6,2,3,13,14,15,4,16,17,20,21/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s3;s3;s4;s7;s8;;s11;s5;s10s13;s11s13;s2s9s15;s4s12s14;s16;s17;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:2.6037,-.4989,0;1.7371,0,0;;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB01456_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01456_t0.sdf