CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193726_p7 (2536261)

Formula C₂₁H₂₀ClF₃N₇O₂

MW 494.89

InChIKey CBMGZXHASOIHSW-MLPJPWNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 4.2014

PSA 118.41

MR 122.66

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.78067

PM7_Total_Energy_ev -6399.43531

PM7_Electronic_Energy_ev -48250.96124

PM7_Dipole_Debye 14.69094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev -4.413

PM7_COSMO_Area_square_ang 474.19

PM7_COSMO_Volue_cubic_ang 526.03

PM7_Electron_Affinity_ev 4.413

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 6.702

PM7_Global_Hardness_ev 3.351

PM7_Global_Softness_ev 0.29841838257236647

PM7_Chemical_Potential_ev -7.764

PM7_Electronigativity_ev 7.764

PM7_Back_Donation_Energy_ev -0.83775

PM7_Electrophilicity_ev 8.994284691136974

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

SMILES c1cc(ncc1c2cn(nn2)C3CC([NH2+]C3)C(=O)Nc4ccc(c(c4)C(F)(F)F)Cl)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cn1)c1nnn(c1)[C@@H]1C[NH2+][C@@H](C1)C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C21H19ClF3N7O2/c1-11(33)28-19-5-2-12(8-27-19)18-10-32(31-30-18)14-7-17(26-9-14)20(34)29-13-3-4-16(22)15(6-13)21(23,24)25/h2-6,8,10,14,17,26H,7,9H2,1H3,(H,29,34)(H,27,28,33)/p+1/fC21H20ClF3N7O2/h26,28-29H/q+1

InChI_3D 1S/C21H19ClF3N7O2/c1-11(33)28-19-5-2-12(8-27-19)18-10-32(31-30-18)14-7-17(26-9-14)20(34)29-13-3-4-16(22)15(6-13)21(23,24)25/h2-6,8,10,14,17,26H,7,9H2,1H3,(H,29,34)(H,27,28,33)/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,16,6,17,7,15,8,10,19,9,11,18,12,13,14,21,34,31,32,33,26,22,28,27,23,24,25,30,29/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d6;s5;s2d5;s3d9;d7s8;s4;;;;;s14s16;s16s17;s15;s9;s6d13;s12;d23;s7s19s24;s17s18;s10s14;s13s15;d14;d15;s21;s21;s21;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s26;s27;s28;s26;/rC:;10.541,.5769,0;11.2864,1.2513,0;-.8675,.4975,0;9.3769,1.8635,0;.8675,1.5027,0;2.6474,.4004,0;.8675,.4975,0;10.1223,2.5379,0;9.59,.8864,0;11.0808,2.2352,0;1.7328,-.0038,0;-.8675,1.5027,0;7.8967,.5222,0;-1.7379,3.0001,0;6.011,.1569,0;5.06,-1.157,0;6.599,-.6518,0;5.0594,-.1554,0;-2.6054,3.4976,0;9.9092,3.5149,0;0,2.0104,0;1.8373,-.9998,0;2.8165,-1.2105,0;3.3193,-.3408,0;6.0162,-1.465,0;8.8485,.2155,0;-1.735,2.0001,0;7.6864,1.4999,0;-.8734,3.5027,0;10.8862,3.728,0;8.9322,3.3018,0;9.696,4.4919,0;11.8224,2.9061,0;0,-.5,0;10.6454,.0879,0;11.7618,1.0965,0;-1.3001,.2469,0;8.9008,2.0162,0;1.3012,1.7514,0;2.7512,.8895,0;5.8066,.6132,0;6.4437,.4074,0;4.957,-1.6463,0;4.5627,-1.1054,0;6.9721,-.9848,0;4.9544,.3334,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;6.4505,-1.7127,0;8.9536,-.2733,0;-2.1673,1.7489,0;5.8146,-1.9225,0;

Duplicates CHEMBL5193726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.sdf

Formula	C₂₁H₂₀ClF₃N₇O₂
MW	494.89
InChIKey	CBMGZXHASOIHSW-MLPJPWNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	4.2014
PSA	118.41
MR	122.66
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.78067
PM7_Total_Energy_ev	-6399.43531
PM7_Electronic_Energy_ev	-48250.96124
PM7_Dipole_Debye	14.69094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	-4.413
PM7_COSMO_Area_square_ang	474.19
PM7_COSMO_Volue_cubic_ang	526.03
PM7_Electron_Affinity_ev	4.413
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	6.702
PM7_Global_Hardness_ev	3.351
PM7_Global_Softness_ev	0.29841838257236647
PM7_Chemical_Potential_ev	-7.764
PM7_Electronigativity_ev	7.764
PM7_Back_Donation_Energy_ev	-0.83775
PM7_Electrophilicity_ev	8.994284691136974
OPENEYE_Name	(2~{S},4~{S})-4-[4-(6-acetamido-3-pyridyl)triazol-1-yl]-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(ncc1c2cn(nn2)C3CC([NH2+]C3)C(=O)Nc4ccc(c(c4)C(F)(F)F)Cl)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cn1)c1nnn(c1)[C@@H]1C[NH2+][C@@H](C1)C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C21H19ClF3N7O2/c1-11(33)28-19-5-2-12(8-27-19)18-10-32(31-30-18)14-7-17(26-9-14)20(34)29-13-3-4-16(22)15(6-13)21(23,24)25/h2-6,8,10,14,17,26H,7,9H2,1H3,(H,29,34)(H,27,28,33)/p+1/fC21H20ClF3N7O2/h26,28-29H/q+1
InChI_3D	1S/C21H19ClF3N7O2/c1-11(33)28-19-5-2-12(8-27-19)18-10-32(31-30-18)14-7-17(26-9-14)20(34)29-13-3-4-16(22)15(6-13)21(23,24)25/h2-6,8,10,14,17,26H,7,9H2,1H3,(H,29,34)(H,27,28,33)/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,16,6,17,7,15,8,10,19,9,11,18,12,13,14,21,34,31,32,33,26,22,28,27,23,24,25,30,29/E:(23,24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d6;s5;s2d5;s3d9;d7s8;s4;;;;;s14s16;s16s17;s15;s9;s6d13;s12;d23;s7s19s24;s17s18;s10s14;s13s15;d14;d15;s21;s21;s21;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s26;s27;s28;s26;/rC:;10.541,.5769,0;11.2864,1.2513,0;-.8675,.4975,0;9.3769,1.8635,0;.8675,1.5027,0;2.6474,.4004,0;.8675,.4975,0;10.1223,2.5379,0;9.59,.8864,0;11.0808,2.2352,0;1.7328,-.0038,0;-.8675,1.5027,0;7.8967,.5222,0;-1.7379,3.0001,0;6.011,.1569,0;5.06,-1.157,0;6.599,-.6518,0;5.0594,-.1554,0;-2.6054,3.4976,0;9.9092,3.5149,0;0,2.0104,0;1.8373,-.9998,0;2.8165,-1.2105,0;3.3193,-.3408,0;6.0162,-1.465,0;8.8485,.2155,0;-1.735,2.0001,0;7.6864,1.4999,0;-.8734,3.5027,0;10.8862,3.728,0;8.9322,3.3018,0;9.696,4.4919,0;11.8224,2.9061,0;0,-.5,0;10.6454,.0879,0;11.7618,1.0965,0;-1.3001,.2469,0;8.9008,2.0162,0;1.3012,1.7514,0;2.7512,.8895,0;5.8066,.6132,0;6.4437,.4074,0;4.957,-1.6463,0;4.5627,-1.1054,0;6.9721,-.9848,0;4.9544,.3334,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;6.4505,-1.7127,0;8.9536,-.2733,0;-2.1673,1.7489,0;5.8146,-1.9225,0;
Duplicates	CHEMBL5193726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193726_p7.sdf