CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04693 (5015)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey CRDKSBHJIGNEOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

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 2.87

logP 3.7772

PSA 34.14

MR 80.324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.19449

PM7_Total_Energy_ev -3154.0443

PM7_Electronic_Energy_ev -25462.16378

PM7_Dipole_Debye 2.79276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev 0.746

PM7_COSMO_Area_square_ang 293.75

PM7_COSMO_Volue_cubic_ang 357.69

PM7_Electron_Affinity_ev -0.746

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 10.578

PM7_Global_Hardness_ev 5.289

PM7_Global_Softness_ev 0.18907165815844204

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.32225

PM7_Electrophilicity_ev 1.9511107014558517

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

SMILES C1(=O)CCC2C(C1)CCC3C2CCC4(C3CCC4=O)C

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

InChI 1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3

InChI_3D 1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1

AuxInfo 1/0/N:18,8,3,9,6,7,5,10,11,4,12,1,13,16,15,14,2,17,19,20/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;;s8;;s10;s4s8;s6s12;s7;s9s14;s10s13s15;s2s11s14;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;s16;s18;s18;s18;/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;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;5.2163,2.0206,0;-.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;2.1697,.7572,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB04693

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	CRDKSBHJIGNEOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
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	2.87
logP	3.7772
PSA	34.14
MR	80.324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.19449
PM7_Total_Energy_ev	-3154.0443
PM7_Electronic_Energy_ev	-25462.16378
PM7_Dipole_Debye	2.79276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	0.746
PM7_COSMO_Area_square_ang	293.75
PM7_COSMO_Volue_cubic_ang	357.69
PM7_Electron_Affinity_ev	-0.746
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	10.578
PM7_Global_Hardness_ev	5.289
PM7_Global_Softness_ev	0.18907165815844204
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.32225
PM7_Electrophilicity_ev	1.9511107014558517
OPENEYE_Name	(5~{S},8~{R},9~{R},10~{S},13~{S},14~{S})-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES	C1(=O)CCC2C(C1)CCC3C2CCC4(C3CCC4=O)C
Canonical_SMILES	O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3
InChI_3D	1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
AuxInfo	1/0/N:18,8,3,9,6,7,5,10,11,4,12,1,13,16,15,14,2,17,19,20/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;;s8;;s10;s4s8;s6s12;s7;s9s14;s10s13s15;s2s11s14;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;s16;s18;s18;s18;/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;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;5.2163,2.0206,0;-.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;2.1697,.7572,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB04693
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04693.sdf