CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11551 (9283)

Formula C₁₈H₂₂O₂

MW 270.37

InChIKey MEHHPFQKXOUFFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.3293

PSA 37.3

MR 79.8638

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.34426

PM7_Total_Energy_ev -3098.36646

PM7_Electronic_Energy_ev -23780.18029

PM7_Dipole_Debye 5.39342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 288.05

PM7_COSMO_Volue_cubic_ang 338.93

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.844717627222563

OPENEYE_Name (8~{S},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(CCC2O)C3C1=C4C(=CC(=O)CC4)CC3)C

Canonical_SMILES O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C

InChI 1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3

InChI_3D 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1

AuxInfo 1/0/N:18,8,10,11,9,12,13,1,3,2,5,7,6,4,14,15,16,17,19,20/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s13;s3s15s16;s17;d7;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s20;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.7442,4.2627,0;

Duplicates DB11551

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.sdf

Formula	C₁₈H₂₂O₂
MW	270.37
InChIKey	MEHHPFQKXOUFFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.3293
PSA	37.3
MR	79.8638
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.34426
PM7_Total_Energy_ev	-3098.36646
PM7_Electronic_Energy_ev	-23780.18029
PM7_Dipole_Debye	5.39342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	288.05
PM7_COSMO_Volue_cubic_ang	338.93
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.844717627222563
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(CCC2O)C3C1=C4C(=CC(=O)CC4)CC3)C
Canonical_SMILES	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C
InChI	1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3
InChI_3D	1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1
AuxInfo	1/0/N:18,8,10,11,9,12,13,1,3,2,5,7,6,4,14,15,16,17,19,20/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s13;s3s15s16;s17;d7;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s20;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.7442,4.2627,0;
Duplicates	DB11551
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11551.sdf