CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193389_p7 (2535884)

Formula C₂₃H₂₂ClF₃N₇O₂

MW 520.93

InChIKey MNBNPSZPKJMKII-NLGVKUHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 2.61

logP 4.4531

PSA 118.41

MR 128.843

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.01058

PM7_Total_Energy_ev -6671.15039

PM7_Electronic_Energy_ev -62002.56513

PM7_Dipole_Debye 25.21624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.663

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 407.68

PM7_COSMO_Volue_cubic_ang 576.36

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 11.663

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.9805

PM7_Electronigativity_ev 7.9805

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 8.647437915818058

OPENEYE_Name 5-[1-[(3~{S},5~{S})-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-ium-3-yl]triazol-4-yl]-~{N}-cyclopropyl-pyridine-3-carboxamide

SMILES c1cc(c(cc1NC(=O)C2CC(C[NH2+]2)n3cc(nn3)c4cc(cnc4)C(=O)NC5CC5)C(F)(F)F)Cl

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1cncc(c1)C(=O)NC1CC1)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C23H21ClF3N7O2/c24-18-4-3-15(6-17(18)23(25,26)27)31-22(36)19-7-16(10-29-19)34-11-20(32-33-34)12-5-13(9-28-8-12)21(35)30-14-1-2-14/h3-6,8-9,11,14,16,19,29H,1-2,7,10H2,(H,30,35)(H,31,36)/p+1/fC23H22ClF3N7O2/h29-31H/q+1

InChI_3D 1S/C23H21ClF3N7O2/c24-18-4-3-15(6-17(18)23(25,26)27)31-22(36)19-7-16(10-29-19)34-11-20(32-33-34)12-5-13(9-28-8-12)21(35)30-14-1-2-14/h3-6,8-9,11,14,16,19,29H,1-2,7,10H2,(H,30,35)(H,31,36)/p+1/t16-,19-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,18,5,6,19,7,8,9,22,11,21,10,12,20,13,14,15,23,36,33,34,35,24,28,30,29,25,26,27,31,32/E:(1,2)(25,26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s5;s3d6;s4;s1d4;s2d10;d7s8;s9;;;s16;;;s15s18;s18s19;s16s17;s10;d5s6;s13;d25;s7s21s26;s19s20;s11s15;s14s22;d14;d15;s23;s23;s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s28;s29;s30;s28;/rC:-5.611,-7.9335,0;-5.3968,-8.9156,0;;-3.9159,-7.5638,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8372,-.9982,0;-.8675,.4975,0;.8675,.4975,0;-3.7017,-8.5459,0;-4.8694,-7.2625,0;-4.441,-9.2268,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.343,-5.6124,0;4.1105,.7598,0;4.4515,-.1802,0;-3.7218,-3.7949,0;-4.3884,-2.3163,0;-4.7159,-3.9026,0;-3.5193,-2.814,0;3.4648,-.0063,0;-2.7481,-8.847,0;0,2.0104,0;-2.6488,.4011,0;-3.3188,-.3435,0;-2.8144,-1.2123,0;-5.1313,-2.9926,0;-5.0825,-6.2855,0;2.5995,.495,0;1.7313,-1.0038,0;-3.3903,-5.9164,0;-3.0492,-9.8006,0;-2.4469,-7.8935,0;-1.7945,-9.1482,0;-4.2279,-10.2038,0;-6.0871,-7.7808,0;-5.7676,-9.251,0;0,-.5,0;-3.5466,-7.2267,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4645,-1.3316,0;4.5439,1.0092,0;3.7898,1.1434,0;4.4513,-.6802,0;4.944,-.0938,0;-3.2242,-3.8446,0;-3.7197,-4.2949,0;-4.7616,-1.9835,0;-4.0962,-1.9106,0;-5.1903,-4.0606,0;-3.043,-2.9661,0;3.2935,-.476,0;-5.5623,-3.2461,0;-5.5589,-6.1335,0;2.6003,.995,0;-5.4279,-2.5901,0;

Duplicates CHEMBL5193389_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.sdf

Formula	C₂₃H₂₂ClF₃N₇O₂
MW	520.93
InChIKey	MNBNPSZPKJMKII-NLGVKUHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	2.61
logP	4.4531
PSA	118.41
MR	128.843
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.01058
PM7_Total_Energy_ev	-6671.15039
PM7_Electronic_Energy_ev	-62002.56513
PM7_Dipole_Debye	25.21624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.663
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	407.68
PM7_COSMO_Volue_cubic_ang	576.36
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	11.663
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.9805
PM7_Electronigativity_ev	7.9805
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	8.647437915818058
OPENEYE_Name	5-[1-[(3~{S},5~{S})-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-ium-3-yl]triazol-4-yl]-~{N}-cyclopropyl-pyridine-3-carboxamide
SMILES	c1cc(c(cc1NC(=O)C2CC(C[NH2+]2)n3cc(nn3)c4cc(cnc4)C(=O)NC5CC5)C(F)(F)F)Cl
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1cncc(c1)C(=O)NC1CC1)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C23H21ClF3N7O2/c24-18-4-3-15(6-17(18)23(25,26)27)31-22(36)19-7-16(10-29-19)34-11-20(32-33-34)12-5-13(9-28-8-12)21(35)30-14-1-2-14/h3-6,8-9,11,14,16,19,29H,1-2,7,10H2,(H,30,35)(H,31,36)/p+1/fC23H22ClF3N7O2/h29-31H/q+1
InChI_3D	1S/C23H21ClF3N7O2/c24-18-4-3-15(6-17(18)23(25,26)27)31-22(36)19-7-16(10-29-19)34-11-20(32-33-34)12-5-13(9-28-8-12)21(35)30-14-1-2-14/h3-6,8-9,11,14,16,19,29H,1-2,7,10H2,(H,30,35)(H,31,36)/p+1/t16-,19-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,18,5,6,19,7,8,9,22,11,21,10,12,20,13,14,15,23,36,33,34,35,24,28,30,29,25,26,27,31,32/E:(1,2)(25,26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s5;s3d6;s4;s1d4;s2d10;d7s8;s9;;;s16;;;s15s18;s18s19;s16s17;s10;d5s6;s13;d25;s7s21s26;s19s20;s11s15;s14s22;d14;d15;s23;s23;s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s28;s29;s30;s28;/rC:-5.611,-7.9335,0;-5.3968,-8.9156,0;;-3.9159,-7.5638,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8372,-.9982,0;-.8675,.4975,0;.8675,.4975,0;-3.7017,-8.5459,0;-4.8694,-7.2625,0;-4.441,-9.2268,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.343,-5.6124,0;4.1105,.7598,0;4.4515,-.1802,0;-3.7218,-3.7949,0;-4.3884,-2.3163,0;-4.7159,-3.9026,0;-3.5193,-2.814,0;3.4648,-.0063,0;-2.7481,-8.847,0;0,2.0104,0;-2.6488,.4011,0;-3.3188,-.3435,0;-2.8144,-1.2123,0;-5.1313,-2.9926,0;-5.0825,-6.2855,0;2.5995,.495,0;1.7313,-1.0038,0;-3.3903,-5.9164,0;-3.0492,-9.8006,0;-2.4469,-7.8935,0;-1.7945,-9.1482,0;-4.2279,-10.2038,0;-6.0871,-7.7808,0;-5.7676,-9.251,0;0,-.5,0;-3.5466,-7.2267,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4645,-1.3316,0;4.5439,1.0092,0;3.7898,1.1434,0;4.4513,-.6802,0;4.944,-.0938,0;-3.2242,-3.8446,0;-3.7197,-4.2949,0;-4.7616,-1.9835,0;-4.0962,-1.9106,0;-5.1903,-4.0606,0;-3.043,-2.9661,0;3.2935,-.476,0;-5.5623,-3.2461,0;-5.5589,-6.1335,0;2.6003,.995,0;-5.4279,-2.5901,0;
Duplicates	CHEMBL5193389_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193389_p7.sdf