CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06250 (5753)

Formula C₁₉H₂₇FO

MW 290.42

InChIKey VHZXNQKVFDBFIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.8564

PSA 17.07

MR 84.248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.04809

PM7_Total_Energy_ev -3460.02077

PM7_Electronic_Energy_ev -28149.07436

PM7_Dipole_Debye 4.0433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 299.61

PM7_COSMO_Volue_cubic_ang 372.88

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.047130388928902

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

SMILES C1=C2CCCCC2(C3CCC4(C(=O)C(CC4C3C1)F)C)C

Canonical_SMILES F[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2

InChI 1/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3

InChI_3D 1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

AuxInfo 1/0/N:18,19,6,7,5,1,4,8,9,10,11,2,13,14,15,12,3,16,17,21,20/rA:48cCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s6;;s7;s8;;s3s11;s4;s8s13;s11s13;s2s9s14;s3s10s15;s16;s17;d3;s12;s1;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:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;6.439,3.4544,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB06250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.sdf

Formula	C₁₉H₂₇FO
MW	290.42
InChIKey	VHZXNQKVFDBFIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.8564
PSA	17.07
MR	84.248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.04809
PM7_Total_Energy_ev	-3460.02077
PM7_Electronic_Energy_ev	-28149.07436
PM7_Dipole_Debye	4.0433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	299.61
PM7_COSMO_Volue_cubic_ang	372.88
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.047130388928902
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES	C1=C2CCCCC2(C3CCC4(C(=O)C(CC4C3C1)F)C)C
Canonical_SMILES	F[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2
InChI	1/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3
InChI_3D	1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
AuxInfo	1/0/N:18,19,6,7,5,1,4,8,9,10,11,2,13,14,15,12,3,16,17,21,20/rA:48cCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s6;;s7;s8;;s3s11;s4;s8s13;s11s13;s2s9s14;s3s10s15;s16;s17;d3;s12;s1;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:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;6.439,3.4544,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB06250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06250.sdf