CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01451 (1629)

Formula C₁₉H₂₆O₂

MW 286.41

InChIKey WJIQCDPCDVWDDE-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 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 3.28

logP 3.9433

PSA 34.14

MR 84.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.44416

PM7_Total_Energy_ev -3276.05966

PM7_Electronic_Energy_ev -27166.15286

PM7_Dipole_Debye 3.39601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 297.62

PM7_COSMO_Volue_cubic_ang 371.07

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 9.622

PM7_Global_Hardness_ev 4.811

PM7_Global_Softness_ev 0.20785699438786115

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.20275

PM7_Electrophilicity_ev 2.6683110579921014

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

SMILES C1=CC2(C(CC1=O)CCC3C2CCC4(C3CCC4=O)C)C

Canonical_SMILES O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3

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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,8,9,7,6,1,10,2,11,5,12,3,14,13,15,4,16,17,20,21/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;s6;;s8;;s10;s5s8;s7;s9s13;s10s14;s2s12s15;s4s11s13;s16;s17;d3;d4;s1;s2;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:0,1.0056,0;.8679,1.5135,0;;5.2187,3.0279,0;.8679,-.4977,0;6.0928,2.5162,0;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;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;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;2.6027,1.0123,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB01451

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.sdf

Formula	C₁₉H₂₆O₂
MW	286.41
InChIKey	WJIQCDPCDVWDDE-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	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	3.28
logP	3.9433
PSA	34.14
MR	84.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.44416
PM7_Total_Energy_ev	-3276.05966
PM7_Electronic_Energy_ev	-27166.15286
PM7_Dipole_Debye	3.39601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	297.62
PM7_COSMO_Volue_cubic_ang	371.07
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	9.622
PM7_Global_Hardness_ev	4.811
PM7_Global_Softness_ev	0.20785699438786115
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.20275
PM7_Electrophilicity_ev	2.6683110579921014
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4~{H}-cyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=CC2(C(CC1=O)CCC3C2CCC4(C3CCC4=O)C)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3
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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,8,9,7,6,1,10,2,11,5,12,3,14,13,15,4,16,17,20,21/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;s6;;s8;;s10;s5s8;s7;s9s13;s10s14;s2s12s15;s4s11s13;s16;s17;d3;d4;s1;s2;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:0,1.0056,0;.8679,1.5135,0;;5.2187,3.0279,0;.8679,-.4977,0;6.0928,2.5162,0;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;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;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;2.6027,1.0123,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB01451
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01451.sdf