CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14676 (11966)

Formula C₂₉H₂₉F₃N₂O₂

MW 494.56

InChIKey QJJBNCHSWFGXML-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 6.2355

PSA 62.22

MR 133.338

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.68899

PM7_Total_Energy_ev -6314.50393

PM7_Electronic_Energy_ev -57431.51978

PM7_Dipole_Debye 3.83144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 461.19

PM7_COSMO_Volue_cubic_ang 573.14

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.813366448068061

OPENEYE_Name (4~{b}~{S},7~{R},8~{a}~{R})-4~{b}-benzyl-7-hydroxy-~{N}-(2-methyl-3-pyridyl)-7-(trifluoromethyl)-5,6,8,8~{a},9,10-hexahydrophenanthrene-2-carboxamide

SMILES c1ccc(cc1)CC23c4ccc(cc4CCC2CC(CC3)(C(F)(F)F)O)C(=O)Nc5cccnc5C

Canonical_SMILES O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C

InChI 1/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,34,35,36,30,31,32,33/E:(3,4)(6,7)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4;s5d10;s6;s10d13;d7s8;s9;d16;s12;s14;s19;;s21;;s20s23;s13s21s24;s22s23;s17;s15s25;s26;d11s17;s16s18;d18;s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s31;s33;/rC:5.2212,2.494,0;4.3529,1.998,0;6.0879,1.995,0;-.8675,.4975,0;3.4691,-1.0047,0;4.3414,-1.5093,0;4.3511,.9929,0;6.0861,.9898,0;;2.5967,-2.5099,0;-.8675,1.5027,0;2.5966,-1.505,0;4.3337,-2.512,0;3.4613,-3.0124,0;5.2177,.4836,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;3.4584,-4.0237,0;4.328,-4.5345,0;6.0864,-2.5179,0;6.961,-3.0262,0;6.0748,-4.5426,0;5.2059,-4.0287,0;5.2116,-3.0164,0;6.9552,-4.0386,0;2.3856,2.3732,0;5.2147,-1.2664,0;7.5466,-5.6857,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;8.6802,-3.7434,0;6.6054,-6.0236,0;8.4878,-5.3478,0;7.8845,-6.6269,0;5.2221,2.994,0;3.9206,2.2494,0;6.5209,2.2449,0;-1.3001,.2469,0;3.47,-.5047,0;4.7755,-1.2611,0;3.9169,.7449,0;6.5194,.7403,0;0,-.5,0;2.1633,-2.7593,0;-1.3012,1.7514,0;2.9664,-3.9348,0;3.2846,-4.4926,0;4.0045,-4.9159,0;4.6482,-4.9186,0;6.4092,-2.1361,0;5.7668,-2.1334,0;7.453,-3.1154,0;7.1338,-2.557,0;5.7503,-4.9229,0;6.3939,-4.9275,0;5.6409,-3.7822,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7147,-1.2655,0;5.7147,-1.2672,0;2.1662,.2456,0;8.8535,-3.2744,0;

Duplicates DB14676

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.sdf

Formula	C₂₉H₂₉F₃N₂O₂
MW	494.56
InChIKey	QJJBNCHSWFGXML-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	6.2355
PSA	62.22
MR	133.338
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.68899
PM7_Total_Energy_ev	-6314.50393
PM7_Electronic_Energy_ev	-57431.51978
PM7_Dipole_Debye	3.83144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	461.19
PM7_COSMO_Volue_cubic_ang	573.14
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.813366448068061
OPENEYE_Name	(4~{b}~{S},7~{R},8~{a}~{R})-4~{b}-benzyl-7-hydroxy-~{N}-(2-methyl-3-pyridyl)-7-(trifluoromethyl)-5,6,8,8~{a},9,10-hexahydrophenanthrene-2-carboxamide
SMILES	c1ccc(cc1)CC23c4ccc(cc4CCC2CC(CC3)(C(F)(F)F)O)C(=O)Nc5cccnc5C
Canonical_SMILES	O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
InChI	1/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,7,8,9,19,5,20,6,21,22,11,10,28,23,17,15,14,12,24,13,16,18,25,26,29,34,35,36,30,31,32,33/E:(3,4)(6,7)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4;s5d10;s6;s10d13;d7s8;s9;d16;s12;s14;s19;;s21;;s20s23;s13s21s24;s22s23;s17;s15s25;s26;d11s17;s16s18;d18;s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s27;s28;s28;s31;s33;/rC:5.2212,2.494,0;4.3529,1.998,0;6.0879,1.995,0;-.8675,.4975,0;3.4691,-1.0047,0;4.3414,-1.5093,0;4.3511,.9929,0;6.0861,.9898,0;;2.5967,-2.5099,0;-.8675,1.5027,0;2.5966,-1.505,0;4.3337,-2.512,0;3.4613,-3.0124,0;5.2177,.4836,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;3.4584,-4.0237,0;4.328,-4.5345,0;6.0864,-2.5179,0;6.961,-3.0262,0;6.0748,-4.5426,0;5.2059,-4.0287,0;5.2116,-3.0164,0;6.9552,-4.0386,0;2.3856,2.3732,0;5.2147,-1.2664,0;7.5466,-5.6857,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;8.6802,-3.7434,0;6.6054,-6.0236,0;8.4878,-5.3478,0;7.8845,-6.6269,0;5.2221,2.994,0;3.9206,2.2494,0;6.5209,2.2449,0;-1.3001,.2469,0;3.47,-.5047,0;4.7755,-1.2611,0;3.9169,.7449,0;6.5194,.7403,0;0,-.5,0;2.1633,-2.7593,0;-1.3012,1.7514,0;2.9664,-3.9348,0;3.2846,-4.4926,0;4.0045,-4.9159,0;4.6482,-4.9186,0;6.4092,-2.1361,0;5.7668,-2.1334,0;7.453,-3.1154,0;7.1338,-2.557,0;5.7503,-4.9229,0;6.3939,-4.9275,0;5.6409,-3.7822,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7147,-1.2655,0;5.7147,-1.2672,0;2.1662,.2456,0;8.8535,-3.2744,0;
Duplicates	DB14676
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14676.sdf