CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194595_p7 (2537214)

Formula C₃₁H₃₅F₃N₅O₂

MW 566.65

InChIKey FTNWYJJOCRRJPU-ASALBUGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.55

PSA 63.31

MR 162.114

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.45637

PM7_Total_Energy_ev -7191.95379

PM7_Electronic_Energy_ev -65789.12708

PM7_Dipole_Debye 27.64578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 585.52

PM7_COSMO_Volue_cubic_ang 667.34

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 6.299

PM7_Global_Hardness_ev 3.1495

PM7_Global_Softness_ev 0.3175107159866645

PM7_Chemical_Potential_ev -7.1215

PM7_Electronigativity_ev 7.1215

PM7_Back_Donation_Energy_ev -0.787375

PM7_Electrophilicity_ev 8.051398991903477

OPENEYE_Name [4-(trifluoromethyl)phenyl]methyl ~{N}-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)C(F)(F)F)CC)C)C[NH+]5CCN(CC5)C

Canonical_SMILES CCc1nc2n(c1NC(=O)OCc1ccc(cc1)C(F)(F)F)cc(cc2C)c1ccc(cc1)C[NH+]1CCN(CC1)C

InChI 1/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/p+1/fC31H35F3N5O2/h36,38H/q+1

InChI_3D 1S/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/p+1

AuxInfo 1/1/N:26,25,27,30,3,4,5,6,1,2,7,8,21,22,23,24,16,28,17,29,19,10,11,9,18,12,13,15,14,20,31,39,40,41,32,36,34,35,33,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;;s10;s11;s13s26;s12;s13d15;s14s15s17;s21s22s27;s23s24s28;s14s20;d20;s20s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s35;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-4.701,5.5898,0;-6.3305,4.9949,0;-4.3563,4.6457,0;-5.9859,4.0507,0;.8674,-1.4979,0;6.0358,.5024,0;-6.0293,6.6991,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-.4779,8.3989,0;2.6938,-.3126,0;1.736,1.0058,0;-5.6864,5.7598,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;.2653,9.068,0;-1.2211,7.7298,0;-1.147,9.1421,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-4.7024,6.0898,0;-4.2087,5.6776,0;-6.7635,4.7448,0;-6.6516,5.3782,0;-3.924,4.8969,0;-4.033,4.2642,0;-5.9873,3.5507,0;-6.4783,3.9644,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-6.499,6.5276,0;-5.5597,6.8706,0;-6.2008,7.1688,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;3.7237,3.0851,0;-5.1685,3.4018,0;

Duplicates CHEMBL5194595_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.sdf

Formula	C₃₁H₃₅F₃N₅O₂
MW	566.65
InChIKey	FTNWYJJOCRRJPU-ASALBUGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.55
PSA	63.31
MR	162.114
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.45637
PM7_Total_Energy_ev	-7191.95379
PM7_Electronic_Energy_ev	-65789.12708
PM7_Dipole_Debye	27.64578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	585.52
PM7_COSMO_Volue_cubic_ang	667.34
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	6.299
PM7_Global_Hardness_ev	3.1495
PM7_Global_Softness_ev	0.3175107159866645
PM7_Chemical_Potential_ev	-7.1215
PM7_Electronigativity_ev	7.1215
PM7_Back_Donation_Energy_ev	-0.787375
PM7_Electrophilicity_ev	8.051398991903477
OPENEYE_Name	[4-(trifluoromethyl)phenyl]methyl ~{N}-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)C(F)(F)F)CC)C)C[NH+]5CCN(CC5)C
Canonical_SMILES	CCc1nc2n(c1NC(=O)OCc1ccc(cc1)C(F)(F)F)cc(cc2C)c1ccc(cc1)C[NH+]1CCN(CC1)C
InChI	1/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/p+1/fC31H35F3N5O2/h36,38H/q+1
InChI_3D	1S/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/p+1
AuxInfo	1/1/N:26,25,27,30,3,4,5,6,1,2,7,8,21,22,23,24,16,28,17,29,19,10,11,9,18,12,13,15,14,20,31,39,40,41,32,36,34,35,33,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;;s10;s11;s13s26;s12;s13d15;s14s15s17;s21s22s27;s23s24s28;s14s20;d20;s20s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s35;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-4.701,5.5898,0;-6.3305,4.9949,0;-4.3563,4.6457,0;-5.9859,4.0507,0;.8674,-1.4979,0;6.0358,.5024,0;-6.0293,6.6991,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-.4779,8.3989,0;2.6938,-.3126,0;1.736,1.0058,0;-5.6864,5.7598,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;.2653,9.068,0;-1.2211,7.7298,0;-1.147,9.1421,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-4.7024,6.0898,0;-4.2087,5.6776,0;-6.7635,4.7448,0;-6.6516,5.3782,0;-3.924,4.8969,0;-4.033,4.2642,0;-5.9873,3.5507,0;-6.4783,3.9644,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-6.499,6.5276,0;-5.5597,6.8706,0;-6.2008,7.1688,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;3.7237,3.0851,0;-5.1685,3.4018,0;
Duplicates	CHEMBL5194595_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p7.sdf