CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185114_p7 (2526878)

Formula C₂₁H₁₉ClF₃N₈O

MW 491.89

InChIKey VPZGFKSLFAEGRG-KFBOBNPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.8147

PSA 131.12

MR 124.608

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.7845

PM7_Total_Energy_ev -6275.47276

PM7_Electronic_Energy_ev -47850.75184

PM7_Dipole_Debye 16.47347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -4.415

PM7_COSMO_Area_square_ang 461.48

PM7_COSMO_Volue_cubic_ang 516.11

PM7_Electron_Affinity_ev 4.415

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 5.304

PM7_Global_Hardness_ev 2.652

PM7_Global_Softness_ev 0.3770739064856712

PM7_Chemical_Potential_ev -7.067

PM7_Electronigativity_ev 7.067

PM7_Back_Donation_Energy_ev -0.663

PM7_Electrophilicity_ev 9.416004713423831

OPENEYE_Name (2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(c(c5)C(F)(F)F)Cl

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C21H18ClF3N8O/c22-15-4-2-11(6-14(15)21(23,24)25)28-20(34)17-7-12(8-27-17)33-9-18(30-32-33)10-1-3-13-16(5-10)29-31-19(13)26/h1-6,9,12,17,27H,7-8H2,(H,28,34)(H3,26,29,31)/p+1/fC21H19ClF3N8O/h27-29H,26H2/q+1

InChI_3D 1S/C21H18ClF3N8O/c22-15-4-2-11(6-14(15)21(23,24)25)28-20(34)17-7-12(8-27-17)33-9-18(30-32-33)10-1-3-13-16(5-10)29-31-19(13)26/h1-6,9,12,17,27H,7-8H2,(H,28,34)(H3,26,29,31)/p+1/t12-,17-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,17,18,7,9,12,20,8,10,13,11,19,14,15,16,21,34,31,32,33,28,27,29,25,22,23,24,26,30/E:(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s6;s5d8;s3d6;s4d10;d7s9;s8;;;;s16s17;s17s18;s10;s14;d15;d22;s11s23;s7s20s24;s18s19;s15;s12s16;d16;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s25;s27;s28;s28;s29;s27;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;-9.2458,-1.0749,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.0284,-2.051,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.0045,-2.2684,0;-8.0524,-1.8336,0;-8.811,-3.0271,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;

Duplicates CHEMBL5185114_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.sdf

Formula	C₂₁H₁₉ClF₃N₈O
MW	491.89
InChIKey	VPZGFKSLFAEGRG-KFBOBNPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.8147
PSA	131.12
MR	124.608
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.7845
PM7_Total_Energy_ev	-6275.47276
PM7_Electronic_Energy_ev	-47850.75184
PM7_Dipole_Debye	16.47347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-4.415
PM7_COSMO_Area_square_ang	461.48
PM7_COSMO_Volue_cubic_ang	516.11
PM7_Electron_Affinity_ev	4.415
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	5.304
PM7_Global_Hardness_ev	2.652
PM7_Global_Softness_ev	0.3770739064856712
PM7_Chemical_Potential_ev	-7.067
PM7_Electronigativity_ev	7.067
PM7_Back_Donation_Energy_ev	-0.663
PM7_Electrophilicity_ev	9.416004713423831
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C21H18ClF3N8O/c22-15-4-2-11(6-14(15)21(23,24)25)28-20(34)17-7-12(8-27-17)33-9-18(30-32-33)10-1-3-13-16(5-10)29-31-19(13)26/h1-6,9,12,17,27H,7-8H2,(H,28,34)(H3,26,29,31)/p+1/fC21H19ClF3N8O/h27-29H,26H2/q+1
InChI_3D	1S/C21H18ClF3N8O/c22-15-4-2-11(6-14(15)21(23,24)25)28-20(34)17-7-12(8-27-17)33-9-18(30-32-33)10-1-3-13-16(5-10)29-31-19(13)26/h1-6,9,12,17,27H,7-8H2,(H,28,34)(H3,26,29,31)/p+1/t12-,17-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,17,18,7,9,12,20,8,10,13,11,19,14,15,16,21,34,31,32,33,28,27,29,25,22,23,24,26,30/E:(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s6;s5d8;s3d6;s4d10;d7s9;s8;;;;s16s17;s17s18;s10;s14;d15;d22;s11s23;s7s20s24;s18s19;s15;s12s16;d16;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s25;s27;s28;s28;s29;s27;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;-9.2458,-1.0749,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.0284,-2.051,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.0045,-2.2684,0;-8.0524,-1.8336,0;-8.811,-3.0271,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;
Duplicates	CHEMBL5185114_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185114_p7.sdf