CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105454_p7 (5659)

Formula C₂₃H₂₇F₃N₃O

MW 418.49

InChIKey MHVPLSWUUSVXMG-KMRFQLQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.9558

PSA 27.99

MR 122.245

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.52592

PM7_Total_Energy_ev -5434.35066

PM7_Electronic_Energy_ev -42200.56779

PM7_Dipole_Debye 11.22199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 430.47

PM7_COSMO_Volue_cubic_ang 497.17

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -7.738

PM7_Electronigativity_ev 7.738

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 7.754033152033152

OPENEYE_Name 1-[(2~{R})-2-methylindolin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)C

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)cccc2

InChI 1/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/p+1/fC23H27F3N3O/h28H/q+1

InChI_3D 1S/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:20,1,2,3,8,4,5,6,7,15,16,17,18,14,21,22,19,10,9,11,12,13,23,28,29,30,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;s10;s13;s11;s12s13s19;s15s16s21;s17s18s22;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.3455,10.5062,0;2.0796,10.5634,0;.868,1.5138,0;1.736,-.0012,0;1.2621,9.0329,0;1.1958,11.0422,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;1.1628,12.0417,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;.1634,12.0087,0;2.1623,12.0746,0;1.1299,13.0411,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;-.0962,10.7404,0;2.5049,10.8263,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL105454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.sdf

Formula	C₂₃H₂₇F₃N₃O
MW	418.49
InChIKey	MHVPLSWUUSVXMG-KMRFQLQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.9558
PSA	27.99
MR	122.245
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.52592
PM7_Total_Energy_ev	-5434.35066
PM7_Electronic_Energy_ev	-42200.56779
PM7_Dipole_Debye	11.22199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	430.47
PM7_COSMO_Volue_cubic_ang	497.17
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-7.738
PM7_Electronigativity_ev	7.738
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	7.754033152033152
OPENEYE_Name	1-[(2~{R})-2-methylindolin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)C
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)cccc2
InChI	1/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/p+1/fC23H27F3N3O/h28H/q+1
InChI_3D	1S/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:20,1,2,3,8,4,5,6,7,15,16,17,18,14,21,22,19,10,9,11,12,13,23,28,29,30,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;s10;s13;s11;s12s13s19;s15s16s21;s17s18s22;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.3455,10.5062,0;2.0796,10.5634,0;.868,1.5138,0;1.736,-.0012,0;1.2621,9.0329,0;1.1958,11.0422,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;1.1628,12.0417,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;.1634,12.0087,0;2.1623,12.0746,0;1.1299,13.0411,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;-.0962,10.7404,0;2.5049,10.8263,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL105454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p7.sdf