CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12228 (9975)

Formula C₂₆H₂₇F₅N₆O₃

MW 566.54

InChIKey CGDZXLJGHVKVIE-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 3.9531

PSA 103.33

MR 141.685

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.66441

PM7_Total_Energy_ev -7890.5661

PM7_Electronic_Energy_ev -68036.41796

PM7_Dipole_Debye 5.23962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 518.2

PM7_COSMO_Volue_cubic_ang 617.16

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.953729327852998

OPENEYE_Name ~{N}-[(3~{R},6~{S})-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3~{H}-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

SMILES c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O

Canonical_SMILES O=C(N1CC[C@H](CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F

InChI 1/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/f/h33-34H

InChI_3D 1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,15,16,17,18,6,19,20,21,25,22,24,7,9,23,8,10,11,12,14,13,26,36,37,38,39,40,27,32,28,31,30,29,33,35,34/E:(8,9)(11,12)(29,30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d7s9;d8;;;;;s15;;;s17;s18;;s7s15s21;s12s16;s17s18;;s25;d6s11;s11s13;s8s13s24;s12s21s25;s14s19s20;s14s23;d12;d13;d14;s9;s10;s26;s26;s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s28;s32;/rC:9.9641,10.0283,0;;9.4293,9.1833,0;.868,.5079,0;9.5049,10.9166,0;0,-1.0058,0;8.425,9.2271,0;1.736,0,0;8.5006,10.9604,0;7.9556,10.1159,0;1.736,-1.0071,0;8.2343,5.613,0;3.2858,-.5036,0;5.7861,3.573,0;6.6405,7.213,0;6.5233,6.214,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;8.434,7.4116,0;7.4892,7.7483,0;7.2335,5.5011,0;3.2346,1.9753,0;9.7587,6.3486,0;10.7524,6.2366,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;8.765,6.4606,0;4.9386,3.0423,0;5.7503,4.5723,0;8.7667,4.7665,0;4.2858,-.5035,0;6.6695,3.1043,0;8.0414,11.8488,0;6.9565,10.1594,0;10.6404,5.2429,0;10.8644,7.2304,0;11.7461,6.1247,0;10.4636,10.0065,0;-.4337,.2487,0;9.6608,8.7401,0;.868,1.0079,0;9.7741,11.3379,0;-.4327,-1.2564,0;6.4755,7.685,0;6.1435,7.1583,0;6.052,6.3809,0;6.2561,5.7914,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;8.931,7.4661,0;8.4921,7.9082,0;7.1359,8.1021,0;7.3981,5.0289,0;2.7394,2.044,0;9.8147,6.8455,0;9.7027,5.8518,0;2.8483,-1.7939,0;5.3086,4.8067,0;

Duplicates DB12228

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.sdf

Formula	C₂₆H₂₇F₅N₆O₃
MW	566.54
InChIKey	CGDZXLJGHVKVIE-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	3.9531
PSA	103.33
MR	141.685
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.66441
PM7_Total_Energy_ev	-7890.5661
PM7_Electronic_Energy_ev	-68036.41796
PM7_Dipole_Debye	5.23962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	518.2
PM7_COSMO_Volue_cubic_ang	617.16
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.953729327852998
OPENEYE_Name	~{N}-[(3~{R},6~{S})-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3~{H}-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILES	c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O
Canonical_SMILES	O=C(N1CC[C@H](CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F
InChI	1/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/f/h33-34H
InChI_3D	1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,15,16,17,18,6,19,20,21,25,22,24,7,9,23,8,10,11,12,14,13,26,36,37,38,39,40,27,32,28,31,30,29,33,35,34/E:(8,9)(11,12)(29,30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d7s9;d8;;;;;s15;;;s17;s18;;s7s15s21;s12s16;s17s18;;s25;d6s11;s11s13;s8s13s24;s12s21s25;s14s19s20;s14s23;d12;d13;d14;s9;s10;s26;s26;s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s28;s32;/rC:9.9641,10.0283,0;;9.4293,9.1833,0;.868,.5079,0;9.5049,10.9166,0;0,-1.0058,0;8.425,9.2271,0;1.736,0,0;8.5006,10.9604,0;7.9556,10.1159,0;1.736,-1.0071,0;8.2343,5.613,0;3.2858,-.5036,0;5.7861,3.573,0;6.6405,7.213,0;6.5233,6.214,0;3.1959,2.9746,0;4.1167,1.5041,0;4.0479,3.5081,0;4.9686,2.0376,0;8.434,7.4116,0;7.4892,7.7483,0;7.2335,5.5011,0;3.2346,1.9753,0;9.7587,6.3486,0;10.7524,6.2366,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;8.765,6.4606,0;4.9386,3.0423,0;5.7503,4.5723,0;8.7667,4.7665,0;4.2858,-.5035,0;6.6695,3.1043,0;8.0414,11.8488,0;6.9565,10.1594,0;10.6404,5.2429,0;10.8644,7.2304,0;11.7461,6.1247,0;10.4636,10.0065,0;-.4337,.2487,0;9.6608,8.7401,0;.868,1.0079,0;9.7741,11.3379,0;-.4327,-1.2564,0;6.4755,7.685,0;6.1435,7.1583,0;6.052,6.3809,0;6.2561,5.7914,0;2.7071,2.8693,0;3.0077,3.4378,0;4.4512,1.1325,0;3.8085,1.1104,0;3.7122,3.8787,0;4.3538,3.9036,0;5.458,2.1401,0;5.1555,1.5738,0;8.931,7.4661,0;8.4921,7.9082,0;7.1359,8.1021,0;7.3981,5.0289,0;2.7394,2.044,0;9.8147,6.8455,0;9.7027,5.8518,0;2.8483,-1.7939,0;5.3086,4.8067,0;
Duplicates	DB12228
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12228.sdf