CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14568 (11900)

Formula C₂₈H₂₂ClF₃N₆O₃

MW 582.97

InChIKey WIJZXSAJMHAVGX-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 4.78048

PSA 119.29

MR 144.842

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.28892

PM7_Total_Energy_ev -7401.03527

PM7_Electronic_Energy_ev -70972.32556

PM7_Dipole_Debye 10.55039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 494.16

PM7_COSMO_Volue_cubic_ang 645.8

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.510240372823154

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-ethyl]-1-(4-cyano-2-pyridyl)-~{N}-(5-fluoro-3-pyridyl)-5-oxo-pyrrolidine-2-carboxamide

SMILES C(#N)c1ccnc(c1)N2C(=O)CCC2C(=O)N(c3cc(cnc3)F)C(c4ccccc4Cl)C(=O)NC5CC(C5)(F)F

Canonical_SMILES N#Cc1ccnc(c1)N1C(=O)CC[C@H]1C(=O)N([C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1cncc(c1)F

InChI 1/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/f/h36H

InChI_3D 1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1

AuxInfo 1/1/N:2,3,4,5,22,21,6,9,7,8,23,24,1,11,10,12,15,26,14,13,16,25,17,18,28,20,19,27,41,38,39,40,29,30,31,33,34,32,35,37,36/E:(11,12)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;;;s1s6d7;d4;d8s10;s8d11;d5s13;s7;;;;s18;s21;;;s19s22;s23s24;s23s24;s13s20;t1;d10s11;s9d17;s17s18s25;s20s26;s14s19s28;d18;d19;d20;s15;s27;s27;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s33;/rC:0,-1,0;-1.6103,7.5069,0;-2.482,7.0168,0;-.747,7.0021,0;-2.4905,6.0116,0;-.8675,.4975,0;.8675,.4975,0;-1.2557,3.3933,0;-.8675,1.5027,0;-1.2487,5.1284,0;-2.7548,4.267,0;;-.7556,5.9969,0;-.7497,4.2558,0;-2.2557,3.3945,0;-1.6273,5.4966,0;.8675,1.5027,0;3.2991,1.9654,0;.7455,3.3815,0;1.6184,4.6087,0;3.9734,2.7037,0;3.4766,3.5733,0;2.5024,7.8539,0;3.4968,6.8483,0;2.4955,3.3718,0;2.4968,6.8539,0;3.5024,7.8483,0;.7551,5.1135,0;0,-2,0;-2.2538,5.1384,0;0,2.0104,0;2.3856,2.3732,0;2.4871,5.1039,0;.2503,4.2503,0;3.503,.9864,0;.2407,2.5182,0;1.6128,3.6087,0;-2.758,2.5298,0;3.5079,8.8483,0;4.5024,7.8428,0;-1.6358,4.4966,0;-1.606,8.0069,0;-2.9125,7.2711,0;-.3123,7.249,0;-2.9263,5.7666,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0075,2.9592,0;-1.3012,1.7514,0;-.9956,5.5596,0;-3.2548,4.2676,0;4.3795,2.9954,0;4.3057,2.3301,0;3.325,4.0497,0;3.9344,3.7742,0;2.0024,7.8566,0;2.5052,8.3539,0;3.9968,6.8456,0;3.4941,6.3483,0;2.4463,3.8694,0;1.9969,6.8567,0;1.0075,5.5451,0;2.9188,4.8515,0;

Duplicates DB14568

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.sdf

Formula	C₂₈H₂₂ClF₃N₆O₃
MW	582.97
InChIKey	WIJZXSAJMHAVGX-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	4.78048
PSA	119.29
MR	144.842
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.28892
PM7_Total_Energy_ev	-7401.03527
PM7_Electronic_Energy_ev	-70972.32556
PM7_Dipole_Debye	10.55039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	494.16
PM7_COSMO_Volue_cubic_ang	645.8
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.510240372823154
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-ethyl]-1-(4-cyano-2-pyridyl)-~{N}-(5-fluoro-3-pyridyl)-5-oxo-pyrrolidine-2-carboxamide
SMILES	C(#N)c1ccnc(c1)N2C(=O)CCC2C(=O)N(c3cc(cnc3)F)C(c4ccccc4Cl)C(=O)NC5CC(C5)(F)F
Canonical_SMILES	N#Cc1ccnc(c1)N1C(=O)CC[C@H]1C(=O)N([C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1cncc(c1)F
InChI	1/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/f/h36H
InChI_3D	1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
AuxInfo	1/1/N:2,3,4,5,22,21,6,9,7,8,23,24,1,11,10,12,15,26,14,13,16,25,17,18,28,20,19,27,41,38,39,40,29,30,31,33,34,32,35,37,36/E:(11,12)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;;;s1s6d7;d4;d8s10;s8d11;d5s13;s7;;;;s18;s21;;;s19s22;s23s24;s23s24;s13s20;t1;d10s11;s9d17;s17s18s25;s20s26;s14s19s28;d18;d19;d20;s15;s27;s27;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s33;/rC:0,-1,0;-1.6103,7.5069,0;-2.482,7.0168,0;-.747,7.0021,0;-2.4905,6.0116,0;-.8675,.4975,0;.8675,.4975,0;-1.2557,3.3933,0;-.8675,1.5027,0;-1.2487,5.1284,0;-2.7548,4.267,0;;-.7556,5.9969,0;-.7497,4.2558,0;-2.2557,3.3945,0;-1.6273,5.4966,0;.8675,1.5027,0;3.2991,1.9654,0;.7455,3.3815,0;1.6184,4.6087,0;3.9734,2.7037,0;3.4766,3.5733,0;2.5024,7.8539,0;3.4968,6.8483,0;2.4955,3.3718,0;2.4968,6.8539,0;3.5024,7.8483,0;.7551,5.1135,0;0,-2,0;-2.2538,5.1384,0;0,2.0104,0;2.3856,2.3732,0;2.4871,5.1039,0;.2503,4.2503,0;3.503,.9864,0;.2407,2.5182,0;1.6128,3.6087,0;-2.758,2.5298,0;3.5079,8.8483,0;4.5024,7.8428,0;-1.6358,4.4966,0;-1.606,8.0069,0;-2.9125,7.2711,0;-.3123,7.249,0;-2.9263,5.7666,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0075,2.9592,0;-1.3012,1.7514,0;-.9956,5.5596,0;-3.2548,4.2676,0;4.3795,2.9954,0;4.3057,2.3301,0;3.325,4.0497,0;3.9344,3.7742,0;2.0024,7.8566,0;2.5052,8.3539,0;3.9968,6.8456,0;3.4941,6.3483,0;2.4463,3.8694,0;1.9969,6.8567,0;1.0075,5.5451,0;2.9188,4.8515,0;
Duplicates	DB14568
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14568.sdf