CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01443_t0 (1621)

Formula C₁₈H₂₄O₂

MW 272.39

InChIKey WELNRNVZXWUOGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

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 2.05

logP 3.6973

PSA 34.14

MR 79.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.40402

PM7_Total_Energy_ev -3126.4505

PM7_Electronic_Energy_ev -24648.72361

PM7_Dipole_Debye 2.37051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 290.98

PM7_COSMO_Volue_cubic_ang 350.17

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 1.934802677787533

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

SMILES C1=C2CC(=O)CCC2C3CCC4(C(=O)CCC4C3C1)C

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

InChI 1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3

InChI_3D 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1

AuxInfo 1/0/N:18,1,7,5,9,10,8,11,12,6,2,3,13,16,14,15,4,17,19,20/rA:44cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s3;s3;s4;s7;s8;;s11;s2s9;s5;s10s14;s11s13s14;s4s12s15;s17;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/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;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;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;1.3022,.7566,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB01443_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.sdf

Formula	C₁₈H₂₄O₂
MW	272.39
InChIKey	WELNRNVZXWUOGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
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	2.05
logP	3.6973
PSA	34.14
MR	79.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.40402
PM7_Total_Energy_ev	-3126.4505
PM7_Electronic_Energy_ev	-24648.72361
PM7_Dipole_Debye	2.37051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	290.98
PM7_COSMO_Volue_cubic_ang	350.17
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	1.934802677787533
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S})-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=C2CC(=O)CCC2C3CCC4(C(=O)CCC4C3C1)C
Canonical_SMILES	O=C1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1
InChI	1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3
InChI_3D	1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1
AuxInfo	1/0/N:18,1,7,5,9,10,8,11,12,6,2,3,13,16,14,15,4,17,19,20/rA:44cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s3;s3;s4;s7;s8;;s11;s2s9;s5;s10s14;s11s13s14;s4s12s15;s17;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;/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;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;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;1.3022,.7566,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB01443_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01443_t0.sdf