CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193631 (2536143)

Formula C₂₁H₂₀F₃N₃O₇S

MW 515.46

InChIKey MVSHGLCACIWIQM-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.4

logP 3.5289

PSA 154.51

MR 119.985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.67007

PM7_Total_Energy_ev -7048.70102

PM7_Electronic_Energy_ev -52232.79187

PM7_Dipole_Debye 4.24935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 474.32

PM7_COSMO_Volue_cubic_ang 536.77

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.664229686169566

OPENEYE_Name 2-[[3-hydroxy-5-[(1~{S})-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2~{H}-pyridin-4-yl]pyridine-2-carbonyl]amino]acetic acid

SMILES c1cc(ccc1CS(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)OC(F)(F)F

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)Cc1ccc(cc1)OC(F)(F)F

InChI 1/C21H20F3N3O7S/c22-21(23,24)34-16-3-1-13(2-4-16)12-35(32,33)27-7-5-14(6-8-27)15-9-17(28)19(25-10-15)20(31)26-11-18(29)30/h1-5,9-10,28H,6-8,11-12H2,(H,26,31)(H,29,30)/f/h26,29H

InChI_3D 1S/C21H20F3N3O7S/c22-21(23,24)34-16-3-1-13(2-4-16)12-35(32,33)27-7-5-14(6-8-27)15-9-17(28)19(25-10-15)20(31)26-11-18(29)30/h1-5,9-10,28H,6-8,11-12H2,(H,26,31)(H,29,30)

AuxInfo 1/1/N:1,2,3,4,12,17,16,18,5,6,20,19,8,13,7,9,10,15,11,14,21,32,33,34,22,24,23,29,26,30,25,27,28,31,35/E:(1,2)(3,4)(22,23,24)(29,30)(32,33)/F:1,2,3,4,12,17,16,18,5,6,20,19,8,13,7,9,10,15,11,14,21,32,33,34,22,24,23,29,30,26,25,27,28,31,35/E:(1,2)(3,4)(22,23,24)(32,33)/CRV:35.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d10;;s7d12;s11;;s12;s13;s17;s8;s15;;d6s11;s16s18;s14s20;d14;d15;;;s10;s15;s9s21;s21;s21;s21;s19s23d27d28;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s29;s30;/rC:-6.0639,-3.5153,0;-6.9336,-2.014,0;-6.9337,-4.0191,0;-7.8034,-2.5178,0;;-.8675,1.5027,0;-.8675,.4975,0;-6.0683,-2.5153,0;-7.8079,-3.523,0;.8675,.4975,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;-5.203,-2.014,0;2.6054,3.4976,0;-9.3207,-5.4002,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-9.3222,-4.4002,0;-8.3207,-5.3987,0;-10.3207,-5.4016,0;-9.3193,-6.4002,0;-4.3377,-1.5127,0;-5.6302,-3.764,0;-6.9336,-1.514,0;-6.9315,-4.5191,0;-8.2361,-2.2672,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;-5.4536,-1.5813,0;-4.9524,-2.4466,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;

Duplicates CHEMBL5193631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.sdf

Formula	C₂₁H₂₀F₃N₃O₇S
MW	515.46
InChIKey	MVSHGLCACIWIQM-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.4
logP	3.5289
PSA	154.51
MR	119.985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.67007
PM7_Total_Energy_ev	-7048.70102
PM7_Electronic_Energy_ev	-52232.79187
PM7_Dipole_Debye	4.24935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	474.32
PM7_COSMO_Volue_cubic_ang	536.77
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.664229686169566
OPENEYE_Name	2-[[3-hydroxy-5-[(1~{S})-1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2~{H}-pyridin-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(ccc1CS(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)OC(F)(F)F
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)Cc1ccc(cc1)OC(F)(F)F
InChI	1/C21H20F3N3O7S/c22-21(23,24)34-16-3-1-13(2-4-16)12-35(32,33)27-7-5-14(6-8-27)15-9-17(28)19(25-10-15)20(31)26-11-18(29)30/h1-5,9-10,28H,6-8,11-12H2,(H,26,31)(H,29,30)/f/h26,29H
InChI_3D	1S/C21H20F3N3O7S/c22-21(23,24)34-16-3-1-13(2-4-16)12-35(32,33)27-7-5-14(6-8-27)15-9-17(28)19(25-10-15)20(31)26-11-18(29)30/h1-5,9-10,28H,6-8,11-12H2,(H,26,31)(H,29,30)
AuxInfo	1/1/N:1,2,3,4,12,17,16,18,5,6,20,19,8,13,7,9,10,15,11,14,21,32,33,34,22,24,23,29,26,30,25,27,28,31,35/E:(1,2)(3,4)(22,23,24)(29,30)(32,33)/F:1,2,3,4,12,17,16,18,5,6,20,19,8,13,7,9,10,15,11,14,21,32,33,34,22,24,23,29,30,26,25,27,28,31,35/E:(1,2)(3,4)(22,23,24)(32,33)/CRV:35.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d10;;s7d12;s11;;s12;s13;s17;s8;s15;;d6s11;s16s18;s14s20;d14;d15;;;s10;s15;s9s21;s21;s21;s21;s19s23d27d28;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s29;s30;/rC:-6.0639,-3.5153,0;-6.9336,-2.014,0;-6.9337,-4.0191,0;-7.8034,-2.5178,0;;-.8675,1.5027,0;-.8675,.4975,0;-6.0683,-2.5153,0;-7.8079,-3.523,0;.8675,.4975,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;-5.203,-2.014,0;2.6054,3.4976,0;-9.3207,-5.4002,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-9.3222,-4.4002,0;-8.3207,-5.3987,0;-10.3207,-5.4016,0;-9.3193,-6.4002,0;-4.3377,-1.5127,0;-5.6302,-3.764,0;-6.9336,-1.514,0;-6.9315,-4.5191,0;-8.2361,-2.2672,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;-5.4536,-1.5813,0;-4.9524,-2.4466,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;
Duplicates	CHEMBL5193631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193631.sdf