CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189580_s0_p7 (2531674)

Formula C₂₈H₃₁F₃N₃O

MW 482.57

InChIKey CDHQLIGQXZYXET-SDIXCVOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.0971

PSA 37.64

MR 133.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.89339

PM7_Total_Energy_ev -6101.35935

PM7_Electronic_Energy_ev -59112.91545

PM7_Dipole_Debye 5.97496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.27

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 431.11

PM7_COSMO_Volue_cubic_ang 597.59

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 12.27

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -8.1435

PM7_Electronigativity_ev 8.1435

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 8.035452835332606

OPENEYE_Name (~{R})-[(1~{R})-2-(~{N},2-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]-propyl-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]ammonium

SMILES c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)[NH+](C3(CC3)c4cccc(c4)C(F)(F)F)CCC)C

Canonical_SMILES CCC[N@@H+](C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](C(=O)N(c1ccccc1C)C)c1cccnc1

InChI 1/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/p+1/fC28H31F3N3O/h34H/q+1

InChI_3D 1S/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/p+1/t25-/m1/s1

AuxInfo 1/1/N:23,22,24,25,1,2,3,4,6,8,5,7,9,19,20,11,26,10,12,16,15,13,14,17,27,18,21,28,33,34,35,29,30,31,32/E:(14,15)(29,30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;d4;s2;;s4;;s5d10;d7s10;s8d12;d6;d9s16;;;s19;s13s19s20;s16;;;s23;s25;s15s18;s14;d11s12;s17s18s24;s21s26s27;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:-1.6534,-4.1215,0;-.6534,-4.1258,0;4.7675,-3.4496,0;-.8675,.4975,0;4,-2.8085,0;-2.1546,-3.2562,0;4.5922,-4.4394,0;;-.1495,-3.256,0;2.8838,-4.1369,0;-.8675,1.5027,0;.8675,1.5027,0;3.059,-3.1471,0;3.6495,-4.7881,0;.8675,.4975,0;-1.6508,-2.3864,0;-.6457,-2.3819,0;1.2315,-.8691,0;.9516,-2.6611,0;.7797,-1.6759,0;1.7209,-2.0193,0;-2.5281,-.8721,0;2.7353,1.7268,0;-.2672,-.0009,0;3.6006,1.2256,0;3.0994,.3603,0;1.7328,-.0038,0;3.4751,-5.7727,0;0,2.0104,0;.2315,-.8676,0;2.5981,-.505,0;1.7303,-1.7358,0;4.4598,-5.9471,0;2.4904,-5.5984,0;3.3007,-6.7574,0;-1.904,-4.5541,0;-.4046,-4.5596,0;5.2372,-3.2782,0;-1.3001,.2469,0;4.0872,-2.3161,0;-2.6546,-3.2562,0;4.9759,-4.7599,0;0,-.5,0;.3505,-3.2582,0;2.4133,-4.3062,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4813,-2.831,0;1.2005,-3.0947,0;.867,-1.1836,0;.2797,-1.6752,0;-2.0954,-.6215,0;-2.9607,-1.1228,0;-2.7787,-.4395,0;2.9859,2.1595,0;2.4847,1.2942,0;2.3027,1.9775,0;.1662,.2485,0;-.7006,-.2502,0;-.5166,.4325,0;3.8512,1.6582,0;4.0333,.975,0;3.532,.1097,0;2.6667,.6109,0;1.9834,.4289,0;3.0307,-.7556,0;

Duplicates CHEMBL5189580_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.sdf

Formula	C₂₈H₃₁F₃N₃O
MW	482.57
InChIKey	CDHQLIGQXZYXET-SDIXCVOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.0971
PSA	37.64
MR	133.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.89339
PM7_Total_Energy_ev	-6101.35935
PM7_Electronic_Energy_ev	-59112.91545
PM7_Dipole_Debye	5.97496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.27
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	431.11
PM7_COSMO_Volue_cubic_ang	597.59
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	12.27
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-8.1435
PM7_Electronigativity_ev	8.1435
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	8.035452835332606
OPENEYE_Name	(~{R})-[(1~{R})-2-(~{N},2-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]-propyl-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]ammonium
SMILES	c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)[NH+](C3(CC3)c4cccc(c4)C(F)(F)F)CCC)C
Canonical_SMILES	CCC[N@@H+](C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](C(=O)N(c1ccccc1C)C)c1cccnc1
InChI	1/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/p+1/fC28H31F3N3O/h34H/q+1
InChI_3D	1S/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/p+1/t25-/m1/s1
AuxInfo	1/1/N:23,22,24,25,1,2,3,4,6,8,5,7,9,19,20,11,26,10,12,16,15,13,14,17,27,18,21,28,33,34,35,29,30,31,32/E:(14,15)(29,30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;d4;s2;;s4;;s5d10;d7s10;s8d12;d6;d9s16;;;s19;s13s19s20;s16;;;s23;s25;s15s18;s14;d11s12;s17s18s24;s21s26s27;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:-1.6534,-4.1215,0;-.6534,-4.1258,0;4.7675,-3.4496,0;-.8675,.4975,0;4,-2.8085,0;-2.1546,-3.2562,0;4.5922,-4.4394,0;;-.1495,-3.256,0;2.8838,-4.1369,0;-.8675,1.5027,0;.8675,1.5027,0;3.059,-3.1471,0;3.6495,-4.7881,0;.8675,.4975,0;-1.6508,-2.3864,0;-.6457,-2.3819,0;1.2315,-.8691,0;.9516,-2.6611,0;.7797,-1.6759,0;1.7209,-2.0193,0;-2.5281,-.8721,0;2.7353,1.7268,0;-.2672,-.0009,0;3.6006,1.2256,0;3.0994,.3603,0;1.7328,-.0038,0;3.4751,-5.7727,0;0,2.0104,0;.2315,-.8676,0;2.5981,-.505,0;1.7303,-1.7358,0;4.4598,-5.9471,0;2.4904,-5.5984,0;3.3007,-6.7574,0;-1.904,-4.5541,0;-.4046,-4.5596,0;5.2372,-3.2782,0;-1.3001,.2469,0;4.0872,-2.3161,0;-2.6546,-3.2562,0;4.9759,-4.7599,0;0,-.5,0;.3505,-3.2582,0;2.4133,-4.3062,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4813,-2.831,0;1.2005,-3.0947,0;.867,-1.1836,0;.2797,-1.6752,0;-2.0954,-.6215,0;-2.9607,-1.1228,0;-2.7787,-.4395,0;2.9859,2.1595,0;2.4847,1.2942,0;2.3027,1.9775,0;.1662,.2485,0;-.7006,-.2502,0;-.5166,.4325,0;3.8512,1.6582,0;4.0333,.975,0;3.532,.1097,0;2.6667,.6109,0;1.9834,.4289,0;3.0307,-.7556,0;
Duplicates	CHEMBL5189580_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p7.sdf