CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12322 (10077)

Formula C₃₁H₃₉F₂NO₆

MW 559.65

InChIKey WUBKGTSFJSEIEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 4.58218

PSA 113.69

MR 142.432

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.02945

PM7_Total_Energy_ev -7222.68272

PM7_Electronic_Energy_ev -78112.60558

PM7_Dipole_Debye 3.81941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 479.99

PM7_COSMO_Volue_cubic_ang 674.13

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 3.1170595340811045

OPENEYE_Name cyanomethyl (6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

SMILES C(#N)COC(=O)C1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)OC(=O)C5C(C5(C)C)(C)C

Canonical_SMILES N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F

InChI 1/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3

InChI_3D 1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:24,27,28,29,30,25,26,2,4,1,31,10,3,9,11,16,6,15,14,5,12,17,13,7,8,22,23,18,20,21,19,39,40,32,33,36,34,35,38,37/E:(2,3,4,5)(26,27)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2s3;;;;;;s5s9;s7;s9;s10s14;s10;s11;s4s5;s8s16;s11s15s19;s14s17s18;s13;s13s22;s16;s18;s20;s22;s22;s23;s23;s1;t1;d6;d7;d8;s17;s7s19;s8s31;s12;s21;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;/rC:1.8175,5.7194,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0059,5.3067,0;4.0908,4.366,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;7.1333,6.6451,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;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;7.9982,6.1432,0;8.0016,7.145,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;9.7207,5.8341,0;7.6537,5.2044,0;7.4061,8.7906,0;8.9868,7.3161,0;2.4619,4.9548,0;1.173,6.484,0;-.8653,-.5013,0;5.0214,5.4822,0;4.4308,5.3064,0;1.6123,2.3437,0;6.3461,4.3663,0;3.1064,4.1901,0;3.246,-1.2653,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;6.8125,7.0286,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;9.809,6.3263,0;9.6324,5.342,0;10.2128,5.7458,0;7.1843,5.3766,0;8.1231,5.0321,0;7.4815,4.735,0;6.936,8.6205,0;7.236,9.2608,0;7.8763,8.9608,0;8.9013,7.8087,0;9.0723,6.8235,0;9.4794,7.4016,0;2.8442,5.277,0;2.0796,4.6325,0;1.29,2.726,0;

Duplicates DB12322

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.sdf

Formula	C₃₁H₃₉F₂NO₆
MW	559.65
InChIKey	WUBKGTSFJSEIEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	4.58218
PSA	113.69
MR	142.432
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.02945
PM7_Total_Energy_ev	-7222.68272
PM7_Electronic_Energy_ev	-78112.60558
PM7_Dipole_Debye	3.81941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	479.99
PM7_COSMO_Volue_cubic_ang	674.13
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	3.1170595340811045
OPENEYE_Name	cyanomethyl (6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILES	C(#N)COC(=O)C1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)OC(=O)C5C(C5(C)C)(C)C
Canonical_SMILES	N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
InChI	1/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3
InChI_3D	1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:24,27,28,29,30,25,26,2,4,1,31,10,3,9,11,16,6,15,14,5,12,17,13,7,8,22,23,18,20,21,19,39,40,32,33,36,34,35,38,37/E:(2,3,4,5)(26,27)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2s3;;;;;;s5s9;s7;s9;s10s14;s10;s11;s4s5;s8s16;s11s15s19;s14s17s18;s13;s13s22;s16;s18;s20;s22;s22;s23;s23;s1;t1;d6;d7;d8;s17;s7s19;s8s31;s12;s21;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;/rC:1.8175,5.7194,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0059,5.3067,0;4.0908,4.366,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;7.1333,6.6451,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;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;7.9982,6.1432,0;8.0016,7.145,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;9.7207,5.8341,0;7.6537,5.2044,0;7.4061,8.7906,0;8.9868,7.3161,0;2.4619,4.9548,0;1.173,6.484,0;-.8653,-.5013,0;5.0214,5.4822,0;4.4308,5.3064,0;1.6123,2.3437,0;6.3461,4.3663,0;3.1064,4.1901,0;3.246,-1.2653,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;6.8125,7.0286,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;9.809,6.3263,0;9.6324,5.342,0;10.2128,5.7458,0;7.1843,5.3766,0;8.1231,5.0321,0;7.4815,4.735,0;6.936,8.6205,0;7.236,9.2608,0;7.8763,8.9608,0;8.9013,7.8087,0;9.0723,6.8235,0;9.4794,7.4016,0;2.8442,5.277,0;2.0796,4.6325,0;1.29,2.726,0;
Duplicates	DB12322
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12322.sdf