CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189577_p7 (2531671)

Formula C₂₄H₂₄ClF₃N₇O₃

MW 550.95

InChIKey HVFUJLVTNVRIEV-GKAASFKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.11

logP 3.5803

PSA 118.85

MR 138.745

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.50546

PM7_Total_Energy_ev -7116.63642

PM7_Electronic_Energy_ev -58208.55815

PM7_Dipole_Debye 21.9184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.85

PM7_LUMO_Energy_ev -4.535

PM7_COSMO_Area_square_ang 512.7

PM7_COSMO_Volue_cubic_ang 587.63

PM7_Electron_Affinity_ev 4.535

PM7_Ionization_Energy_ev 10.85

PM7_Energy_Gap_ev 6.315

PM7_Global_Hardness_ev 3.1575

PM7_Global_Softness_ev 0.3167062549485352

PM7_Chemical_Potential_ev -7.6925

PM7_Electronigativity_ev 7.6925

PM7_Back_Donation_Energy_ev -0.789375

PM7_Electrophilicity_ev 9.37047604908947

OPENEYE_Name (2~{S},4~{S})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[5-(morpholine-4-carbonyl)-3-pyridyl]triazol-1-yl]pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(c(cc1NC(=O)C2CC(C[NH2+]2)n3cc(nn3)c4cc(cnc4)C(=O)N5CCOCC5)C(F)(F)F)Cl

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1cncc(c1)C(=O)N1CCOCC1)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C24H23ClF3N7O3/c25-19-2-1-16(8-18(19)24(26,27)28)31-22(36)20-9-17(12-30-20)35-13-21(32-33-35)14-7-15(11-29-10-14)23(37)34-3-5-38-6-4-34/h1-2,7-8,10-11,13,17,20,30H,3-6,9,12H2,(H,31,36)/p+1/fC24H24ClF3N7O3/h30-31H/q+1

InChI_3D 1S/C24H23ClF3N7O3/c25-19-2-1-16(8-18(19)24(26,27)28)31-22(36)20-9-17(12-30-20)35-13-21(32-33-35)14-7-15(11-29-10-14)23(37)34-3-5-38-6-4-34/h1-2,7-8,10-11,13,17,20,30H,3-6,9,12H2,(H,31,36)/p+1/t17-,20-/m0/s1

AuxInfo 1/1/N:1,2,17,18,20,21,3,4,16,5,6,19,7,8,9,11,23,10,12,22,13,15,14,24,38,35,36,37,25,29,31,26,27,30,28,33,32,34/E:(3,4)(5,6)(26,27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s5;s3d6;s4;s1d4;s2d10;d7s8;s9;;;;;;s17;s18;s15s16;s16s19;s10;d5s6;s13;d26;s7s23s27;s19s22;s14s17s18;s11s15;d14;d15;s20s21;s24;s24;s24;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;s31;s29;/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;2.3818,-.3797,0;-4.343,-5.6124,0;-3.7218,-3.7949,0;3.2471,1.1191,0;4.1124,-.3847,0;-4.3884,-2.3163,0;4.1183,1.6204,0;4.9836,.1166,0;-4.7159,-3.9026,0;-3.5193,-2.814,0;-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;3.2485,.119,0;-5.0825,-6.2855,0;2.3803,-1.3797,0;-3.3903,-5.9164,0;4.991,1.1217,0;-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;-3.2242,-3.8446,0;-3.7197,-4.2949,0;2.7547,1.032,0;3.0763,1.589,0;4.4329,-.7685,0;3.7897,-.7667,0;-4.7616,-1.9835,0;-4.0962,-1.9106,0;3.7967,2.0033,0;4.4388,2.0042,0;5.4765,.2008,0;5.1531,-.3538,0;-5.1903,-4.0606,0;-3.043,-2.9661,0;-5.5623,-3.2461,0;-5.5589,-6.1335,0;-5.4279,-2.5901,0;

Duplicates CHEMBL5189577_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.sdf

Formula	C₂₄H₂₄ClF₃N₇O₃
MW	550.95
InChIKey	HVFUJLVTNVRIEV-GKAASFKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.11
logP	3.5803
PSA	118.85
MR	138.745
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.50546
PM7_Total_Energy_ev	-7116.63642
PM7_Electronic_Energy_ev	-58208.55815
PM7_Dipole_Debye	21.9184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.85
PM7_LUMO_Energy_ev	-4.535
PM7_COSMO_Area_square_ang	512.7
PM7_COSMO_Volue_cubic_ang	587.63
PM7_Electron_Affinity_ev	4.535
PM7_Ionization_Energy_ev	10.85
PM7_Energy_Gap_ev	6.315
PM7_Global_Hardness_ev	3.1575
PM7_Global_Softness_ev	0.3167062549485352
PM7_Chemical_Potential_ev	-7.6925
PM7_Electronigativity_ev	7.6925
PM7_Back_Donation_Energy_ev	-0.789375
PM7_Electrophilicity_ev	9.37047604908947
OPENEYE_Name	(2~{S},4~{S})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-4-[4-[5-(morpholine-4-carbonyl)-3-pyridyl]triazol-1-yl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)C2CC(C[NH2+]2)n3cc(nn3)c4cc(cnc4)C(=O)N5CCOCC5)C(F)(F)F)Cl
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1cncc(c1)C(=O)N1CCOCC1)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C24H23ClF3N7O3/c25-19-2-1-16(8-18(19)24(26,27)28)31-22(36)20-9-17(12-30-20)35-13-21(32-33-35)14-7-15(11-29-10-14)23(37)34-3-5-38-6-4-34/h1-2,7-8,10-11,13,17,20,30H,3-6,9,12H2,(H,31,36)/p+1/fC24H24ClF3N7O3/h30-31H/q+1
InChI_3D	1S/C24H23ClF3N7O3/c25-19-2-1-16(8-18(19)24(26,27)28)31-22(36)20-9-17(12-30-20)35-13-21(32-33-35)14-7-15(11-29-10-14)23(37)34-3-5-38-6-4-34/h1-2,7-8,10-11,13,17,20,30H,3-6,9,12H2,(H,31,36)/p+1/t17-,20-/m0/s1
AuxInfo	1/1/N:1,2,17,18,20,21,3,4,16,5,6,19,7,8,9,11,23,10,12,22,13,15,14,24,38,35,36,37,25,29,31,26,27,30,28,33,32,34/E:(3,4)(5,6)(26,27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s5;s3d6;s4;s1d4;s2d10;d7s8;s9;;;;;;s17;s18;s15s16;s16s19;s10;d5s6;s13;d26;s7s23s27;s19s22;s14s17s18;s11s15;d14;d15;s20s21;s24;s24;s24;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;s31;s29;/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;2.3818,-.3797,0;-4.343,-5.6124,0;-3.7218,-3.7949,0;3.2471,1.1191,0;4.1124,-.3847,0;-4.3884,-2.3163,0;4.1183,1.6204,0;4.9836,.1166,0;-4.7159,-3.9026,0;-3.5193,-2.814,0;-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;3.2485,.119,0;-5.0825,-6.2855,0;2.3803,-1.3797,0;-3.3903,-5.9164,0;4.991,1.1217,0;-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;-3.2242,-3.8446,0;-3.7197,-4.2949,0;2.7547,1.032,0;3.0763,1.589,0;4.4329,-.7685,0;3.7897,-.7667,0;-4.7616,-1.9835,0;-4.0962,-1.9106,0;3.7967,2.0033,0;4.4388,2.0042,0;5.4765,.2008,0;5.1531,-.3538,0;-5.1903,-4.0606,0;-3.043,-2.9661,0;-5.5623,-3.2461,0;-5.5589,-6.1335,0;-5.4279,-2.5901,0;
Duplicates	CHEMBL5189577_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189577_p7.sdf