CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192283_p7 (2534654)

Formula C₂₉H₃₁F₃N₅O₃

MW 554.6

InChIKey RFAXXFXKTBIANZ-GCBAOUINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 5.2809

PSA 77.31

MR 148.332

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.63535

PM7_Total_Energy_ev -7187.23909

PM7_Electronic_Energy_ev -69898.14201

PM7_Dipole_Debye 12.4376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.622

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 523.22

PM7_COSMO_Volue_cubic_ang 644.43

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 10.622

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 7.798427914565411

OPENEYE_Name 2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-ethylimidazol-3-ium-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

SMILES c1c(c2c(cc1Cn3cc[nH+]c3CC)C(=O)N(CC2)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C

Canonical_SMILES CCc1[nH]ccn1Cc1cc2C(=O)N(CCc2c(c1)c1cn(nc1C(F)(F)F)C)Cc1cc(OC)cc(c1)OC

InChI 1/C29H30F3N5O3/c1-5-26-33-7-9-36(26)15-19-12-23(25-17-35(2)34-27(25)29(30,31)32)22-6-8-37(28(38)24(22)13-19)16-18-10-20(39-3)14-21(11-18)40-4/h7,9-14,17H,5-6,8,15-16H2,1-4H3/p+1/fC29H31F3N5O3/h33H/q+1

InChI_3D 1S/C29H31F3N5O3/c1-5-26-33-7-9-36(26)15-19-12-23(25-17-35(2)34-27(25)29(30,31)32)22-6-8-37(28(38)24(22)13-19)16-18-10-20(39-3)14-21(11-18)40-4/h7,9-14,17,33H,5-6,8,15-16H2,1-4H3

AuxInfo 1/1/N:22,23,24,25,28,20,6,21,7,3,4,1,2,5,26,27,8,14,13,15,16,12,9,11,10,18,17,19,29,38,39,40,30,31,33,32,34,35,36,37/E:(3,4)(10,11)(20,21)(30,31,32)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d6;;d1;d8s9;s2;s9d11;s1d2;d3s4;s3d5;d4s5;s10;;s11;s12;s20;;;;;s13;s14;s18s22;s17;s6d18;d17;s7s18s26;s8s23s31;s19s21s27;d19;s15s24;s16s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;5.2222,1.9921,0;6.9571,1.9804,0;6.0999,3.4991,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.0678,-.3621,0;1.9639,-4.5997,0;8.6891,1.9661,0;5.2441,5.005,0;-.8675,1.5063,0;4.3535,1.4968,0;-2.86,.6161,0;-.8858,-2.5293,0;-3.3218,2.3392,0;.3706,-3.7915,0;-1.735,2.0038,0;1.3752,-3.7914,0;3.4848,1.0014,0;2.6154,2.5125,0;7.819,1.4733,0;6.1067,4.4991,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;-.4326,-.2506,0;.8707,2.0185,0;6.0829,.9888,0;4.7969,3.249,0;7.3994,3.2313,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5787,-.466,0;-3.1717,-.8512,0;-3.5569,-.2582,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;8.4427,2.4012,0;8.9355,1.531,0;9.1242,2.2125,0;4.9911,4.5737,0;5.497,5.4363,0;4.8128,5.2579,0;-1.1162,1.0726,0;-.6188,1.9401,0;4.6012,1.0624,0;4.1058,1.9311,0;-2.3709,.5122,0;-3.3491,.72,0;-3.819,2.2868,0;

Duplicates CHEMBL5192283_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.sdf

Formula	C₂₉H₃₁F₃N₅O₃
MW	554.6
InChIKey	RFAXXFXKTBIANZ-GCBAOUINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	5.2809
PSA	77.31
MR	148.332
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.63535
PM7_Total_Energy_ev	-7187.23909
PM7_Electronic_Energy_ev	-69898.14201
PM7_Dipole_Debye	12.4376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.622
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	523.22
PM7_COSMO_Volue_cubic_ang	644.43
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	10.622
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	7.798427914565411
OPENEYE_Name	2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-ethylimidazol-3-ium-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILES	c1c(c2c(cc1Cn3cc[nH+]c3CC)C(=O)N(CC2)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C
Canonical_SMILES	CCc1[nH]ccn1Cc1cc2C(=O)N(CCc2c(c1)c1cn(nc1C(F)(F)F)C)Cc1cc(OC)cc(c1)OC
InChI	1/C29H30F3N5O3/c1-5-26-33-7-9-36(26)15-19-12-23(25-17-35(2)34-27(25)29(30,31)32)22-6-8-37(28(38)24(22)13-19)16-18-10-20(39-3)14-21(11-18)40-4/h7,9-14,17H,5-6,8,15-16H2,1-4H3/p+1/fC29H31F3N5O3/h33H/q+1
InChI_3D	1S/C29H31F3N5O3/c1-5-26-33-7-9-36(26)15-19-12-23(25-17-35(2)34-27(25)29(30,31)32)22-6-8-37(28(38)24(22)13-19)16-18-10-20(39-3)14-21(11-18)40-4/h7,9-14,17,33H,5-6,8,15-16H2,1-4H3
AuxInfo	1/1/N:22,23,24,25,28,20,6,21,7,3,4,1,2,5,26,27,8,14,13,15,16,12,9,11,10,18,17,19,29,38,39,40,30,31,33,32,34,35,36,37/E:(3,4)(10,11)(20,21)(30,31,32)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d6;;d1;d8s9;s2;s9d11;s1d2;d3s4;s3d5;d4s5;s10;;s11;s12;s20;;;;;s13;s14;s18s22;s17;s6d18;d17;s7s18s26;s8s23s31;s19s21s27;d19;s15s24;s16s25;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;5.2222,1.9921,0;6.9571,1.9804,0;6.0999,3.4991,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.0678,-.3621,0;1.9639,-4.5997,0;8.6891,1.9661,0;5.2441,5.005,0;-.8675,1.5063,0;4.3535,1.4968,0;-2.86,.6161,0;-.8858,-2.5293,0;-3.3218,2.3392,0;.3706,-3.7915,0;-1.735,2.0038,0;1.3752,-3.7914,0;3.4848,1.0014,0;2.6154,2.5125,0;7.819,1.4733,0;6.1067,4.4991,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;-.4326,-.2506,0;.8707,2.0185,0;6.0829,.9888,0;4.7969,3.249,0;7.3994,3.2313,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5787,-.466,0;-3.1717,-.8512,0;-3.5569,-.2582,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;8.4427,2.4012,0;8.9355,1.531,0;9.1242,2.2125,0;4.9911,4.5737,0;5.497,5.4363,0;4.8128,5.2579,0;-1.1162,1.0726,0;-.6188,1.9401,0;4.6012,1.0624,0;4.1058,1.9311,0;-2.3709,.5122,0;-3.3491,.72,0;-3.819,2.2868,0;
Duplicates	CHEMBL5192283_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192283_p7.sdf