CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00324 (301)

Formula C₂₂H₂₉FO₄

MW 376.47

InChIKey FAOZLTXFLGPHNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.9233

PSA 74.6

MR 100.795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.93498

PM7_Total_Energy_ev -4740.86397

PM7_Electronic_Energy_ev -42558.85314

PM7_Dipole_Debye 4.6027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 348.87

PM7_COSMO_Volue_cubic_ang 455.75

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.851160735373054

OPENEYE_Name (6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CCC4(C(=O)C)O)C)O)F)C)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C

InChI 1/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3

InChI_3D 1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:20,19,21,22,1,7,3,8,9,2,10,11,6,5,12,4,13,14,15,17,16,18,27,24,23,25,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s7;;;s4s9;s7;s9s12;s10;s3s4;s6s8;s10s12s16;s13s14s15;s6;s11;s15;s17;d5;d6;s14;s16;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.3306,4.1908,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;1.9981,4.1641,0;4.0908,4.366,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates DB00324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.sdf

Formula	C₂₂H₂₉FO₄
MW	376.47
InChIKey	FAOZLTXFLGPHNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.9233
PSA	74.6
MR	100.795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.93498
PM7_Total_Energy_ev	-4740.86397
PM7_Electronic_Energy_ev	-42558.85314
PM7_Dipole_Debye	4.6027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	348.87
PM7_COSMO_Volue_cubic_ang	455.75
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.851160735373054
OPENEYE_Name	(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CCC4(C(=O)C)O)C)O)F)C)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI	1/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3
InChI_3D	1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:20,19,21,22,1,7,3,8,9,2,10,11,6,5,12,4,13,14,15,17,16,18,27,24,23,25,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s7;;;s4s9;s7;s9s12;s10;s3s4;s6s8;s10s12s16;s13s14s15;s6;s11;s15;s17;d5;d6;s14;s16;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.3306,4.1908,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;1.9981,4.1641,0;4.0908,4.366,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	DB00324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00324.sdf