CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16098 (12825)

Formula C₂₉H₂₃F₆N₅O₃

MW 603.53

InChIKey QIVUCLWGARAQIO-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.9

logP 4.4147

PSA 104.29

MR 145.448

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.73335

PM7_Total_Energy_ev -8483.90482

PM7_Electronic_Energy_ev -73688.57486

PM7_Dipole_Debye 9.23414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 524.92

PM7_COSMO_Volue_cubic_ang 636.49

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.4515625

OPENEYE_Name (3~{S})-~{N}-[(3~{S},5~{S},6~{R})-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidyl]-2-oxo-spiro[1~{H}-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

SMILES c1cc2c(nc1)NC(=O)C23Cc4cc(cnc4C3)C(=O)NC5C(=O)N(C(C(C5)c6c(ccc(c6F)F)F)C)CC(F)(F)F

Canonical_SMILES O=C(c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2)N[C@H]1C[C@H]([C@H](N(C1=O)CC(F)(F)F)C)c1c(F)ccc(c1F)F

InChI 1/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/f/h38-39H

InChI_3D 1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,6,5,22,20,21,7,28,25,10,8,23,9,12,13,24,15,11,14,16,19,17,18,26,29,38,39,40,41,42,43,31,30,34,32,33,37,35,36/E:(33,34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d5s7;s2;s5;;s3d11;s4;s11d13;d10;d9;;;s8;s10;s15;;s11s22;s17s22;s23;s9s18s20s21;s25;;s28;d7s15;d6s16;s16s18;s17s25s28;s19s24;d17;d18;d19;s12;s13;s14;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s32;s34;/rC:-4.2433,-7.3559,0;-4.1061,-6.3653,0;2.7932,-2.262,0;2.1534,-3.0306,0;-3.772,-2.4396,0;-5.1698,-7.7323,0;-2.1433,-3.0288,0;-2.7875,-2.264,0;-4.8953,-5.7512,0;-4.1122,-3.3799,0;1.4629,-1.1481,0;2.453,-1.3217,0;1.1633,-2.8571,0;.813,-1.9149,0;-3.4679,-4.1447,0;-5.8217,-6.1276,0;-.8675,1.5027,0;-5.9377,-4.5137,0;-2.4473,-1.3237,0;-5.0387,-3.7563,0;-3.9962,-4.9938,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-4.967,-4.7538,0;1.2132,2.441,0;0,3.7604,0;0,4.7604,0;-2.4835,-3.9692,0;-5.959,-7.1181,0;-6.466,-5.3628,0;0,2.0104,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-6.3141,-3.5872,0;-3.0916,-.5589,0;3.0961,-.5559,0;.5236,-3.6257,0;-.172,-1.7423,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;-3.8487,-7.6629,0;-3.6429,-6.1771,0;3.2857,-2.3484,0;2.3256,-3.5,0;-4.0941,-2.0572,0;-5.2384,-8.2275,0;-1.651,-2.941,0;-5.1774,-3.276,0;-5.5309,-3.8441,0;-4.1663,-5.464,0;-3.5464,-5.2121,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;-1.36,.5838,0;1.3597,1.4149,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;.5,3.7604,0;-.5,3.7604,0;-6.9647,-5.3986,0;-1.1407,-1.5305,0;

Duplicates DB16098

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.sdf

Formula	C₂₉H₂₃F₆N₅O₃
MW	603.53
InChIKey	QIVUCLWGARAQIO-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.9
logP	4.4147
PSA	104.29
MR	145.448
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.73335
PM7_Total_Energy_ev	-8483.90482
PM7_Electronic_Energy_ev	-73688.57486
PM7_Dipole_Debye	9.23414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	524.92
PM7_COSMO_Volue_cubic_ang	636.49
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.4515625
OPENEYE_Name	(3~{S})-~{N}-[(3~{S},5~{S},6~{R})-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidyl]-2-oxo-spiro[1~{H}-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILES	c1cc2c(nc1)NC(=O)C23Cc4cc(cnc4C3)C(=O)NC5C(=O)N(C(C(C5)c6c(ccc(c6F)F)F)C)CC(F)(F)F
Canonical_SMILES	O=C(c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2)N[C@H]1C[C@H]([C@H](N(C1=O)CC(F)(F)F)C)c1c(F)ccc(c1F)F
InChI	1/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/f/h38-39H
InChI_3D	1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,6,5,22,20,21,7,28,25,10,8,23,9,12,13,24,15,11,14,16,19,17,18,26,29,38,39,40,41,42,43,31,30,34,32,33,37,35,36/E:(33,34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d5s7;s2;s5;;s3d11;s4;s11d13;d10;d9;;;s8;s10;s15;;s11s22;s17s22;s23;s9s18s20s21;s25;;s28;d7s15;d6s16;s16s18;s17s25s28;s19s24;d17;d18;d19;s12;s13;s14;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s32;s34;/rC:-4.2433,-7.3559,0;-4.1061,-6.3653,0;2.7932,-2.262,0;2.1534,-3.0306,0;-3.772,-2.4396,0;-5.1698,-7.7323,0;-2.1433,-3.0288,0;-2.7875,-2.264,0;-4.8953,-5.7512,0;-4.1122,-3.3799,0;1.4629,-1.1481,0;2.453,-1.3217,0;1.1633,-2.8571,0;.813,-1.9149,0;-3.4679,-4.1447,0;-5.8217,-6.1276,0;-.8675,1.5027,0;-5.9377,-4.5137,0;-2.4473,-1.3237,0;-5.0387,-3.7563,0;-3.9962,-4.9938,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-4.967,-4.7538,0;1.2132,2.441,0;0,3.7604,0;0,4.7604,0;-2.4835,-3.9692,0;-5.959,-7.1181,0;-6.466,-5.3628,0;0,2.0104,0;-1.4629,-1.1481,0;-1.735,2.0001,0;-6.3141,-3.5872,0;-3.0916,-.5589,0;3.0961,-.5559,0;.5236,-3.6257,0;-.172,-1.7423,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;-3.8487,-7.6629,0;-3.6429,-6.1771,0;3.2857,-2.3484,0;2.3256,-3.5,0;-4.0941,-2.0572,0;-5.2384,-8.2275,0;-1.651,-2.941,0;-5.1774,-3.276,0;-5.5309,-3.8441,0;-4.1663,-5.464,0;-3.5464,-5.2121,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;-1.36,.5838,0;1.3597,1.4149,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;.5,3.7604,0;-.5,3.7604,0;-6.9647,-5.3986,0;-1.1407,-1.5305,0;
Duplicates	DB16098
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16098.sdf