CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01561 (1782)

Formula C₁₉H₂₈O₂

MW 288.43

InChIKey RAJWOBJTTGJROA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

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 3.43

logP 4.1673

PSA 34.14

MR 84.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.82371

PM7_Total_Energy_ev -3303.85282

PM7_Electronic_Energy_ev -27989.68059

PM7_Dipole_Debye 2.99523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev 0.769

PM7_COSMO_Area_square_ang 300.33

PM7_COSMO_Volue_cubic_ang 376.87

PM7_Electron_Affinity_ev -0.769

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 10.588

PM7_Global_Hardness_ev 5.294

PM7_Global_Softness_ev 0.18889308651303363

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.3235

PM7_Electrophilicity_ev 1.933852002266717

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4=O)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C

InChI 1/C19H28O2/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/h12,14-16H,3-11H2,1-2H3

InChI_3D 1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/0/N:19,18,8,9,7,5,3,10,6,11,4,12,1,14,13,15,2,17,16,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;;s8;;s10;s4s8;s7;s9s13;s10s14;s2s11s13;s6s12s15;s16;s17;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.8653,-.5013,0;5.2185,4.0279,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;

Duplicates DB01561;DB07375

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.sdf

Formula	C₁₉H₂₈O₂
MW	288.43
InChIKey	RAJWOBJTTGJROA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
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	3.43
logP	4.1673
PSA	34.14
MR	84.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.82371
PM7_Total_Energy_ev	-3303.85282
PM7_Electronic_Energy_ev	-27989.68059
PM7_Dipole_Debye	2.99523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	0.769
PM7_COSMO_Area_square_ang	300.33
PM7_COSMO_Volue_cubic_ang	376.87
PM7_Electron_Affinity_ev	-0.769
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	10.588
PM7_Global_Hardness_ev	5.294
PM7_Global_Softness_ev	0.18889308651303363
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.3235
PM7_Electrophilicity_ev	1.933852002266717
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4=O)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI	1/C19H28O2/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/h12,14-16H,3-11H2,1-2H3
InChI_3D	1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/0/N:19,18,8,9,7,5,3,10,6,11,4,12,1,14,13,15,2,17,16,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;;s8;;s10;s4s8;s7;s9s13;s10s14;s2s11s13;s6s12s15;s16;s17;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.8653,-.5013,0;5.2185,4.0279,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;
Duplicates	DB01561;DB07375
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01561.sdf