CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195787_p0 (2538517)

Formula C₃₁H₃₆FN₅O₃

MW 545.66

InChIKey GOULAWHRFHRZNA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 4.8186

PSA 82.34

MR 162.077

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.73287

PM7_Total_Energy_ev -6574.74284

PM7_Electronic_Energy_ev -61316.68277

PM7_Dipole_Debye 5.53533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 584.4

PM7_COSMO_Volue_cubic_ang 657.84

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 2.5140460876171185

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

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)F)CC)C)CN5CCN(CC5)CCO

Canonical_SMILES OCCN1CCN(CC1)Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1ccc(cc1)F)c(n2)CC

InChI 1/C31H36FN5O3/c1-3-28-30(34-31(39)40-21-24-6-10-27(32)11-7-24)37-20-26(18-22(2)29(37)33-28)25-8-4-23(5-9-25)19-36-14-12-35(13-15-36)16-17-38/h4-11,18,20,38H,3,12-17,19,21H2,1-2H3,(H,34,39)/f/h34H

InChI_3D 1S/C31H36FN5O3/c1-3-28-30(34-31(39)40-21-24-6-10-27(32)11-7-24)37-20-26(18-22(2)29(37)33-28)25-8-4-23(5-9-25)19-36-14-12-35(13-15-36)16-17-38/h4-11,18,20,38H,3,12-17,19,21H2,1-2H3,(H,34,39)

AuxInfo 1/1/N:26,25,29,3,4,5,6,1,2,7,8,23,24,21,22,30,31,16,27,17,28,19,10,11,9,18,12,13,15,14,20,40,32,36,35,34,33,38,37,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;s10;s11;s13s26;;s30;s13d15;s14s15s17;s21s22s27;s23s24s30;s14s20;d20;s31;s20s28;s12;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;s28;s28;s29;s29;s30;s30;s31;s31;s36;s38;/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;-5.2096,2.9935,0;-4.3466,4.4984,0;-6.0815,3.4935,0;-5.2185,4.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-6.9577,4.9959,0;-7.8252,5.4933,0;2.6938,-.3126,0;1.736,1.0058,0;-4.3464,3.4984,0;-6.0902,4.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;-8.6926,5.9908,0;2.8746,4.6753,0;-.4779,8.3989,0;-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;-4.8864,2.612,0;-5.5295,2.6092,0;-4.1765,4.9685,0;-3.8541,4.4121,0;-6.2502,3.0228,0;-6.5745,3.577,0;-5.5395,5.3817,0;-4.8974,5.3817,0;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;-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;-6.7089,5.4296,0;-7.2064,4.5621,0;-8.0739,5.0596,0;-7.5764,5.9271,0;3.7237,3.0851,0;-9.1249,5.7396,0;

Duplicates CHEMBL5195787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.sdf

Formula	C₃₁H₃₆FN₅O₃
MW	545.66
InChIKey	GOULAWHRFHRZNA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	4.8186
PSA	82.34
MR	162.077
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.73287
PM7_Total_Energy_ev	-6574.74284
PM7_Electronic_Energy_ev	-61316.68277
PM7_Dipole_Debye	5.53533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	584.4
PM7_COSMO_Volue_cubic_ang	657.84
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	2.5140460876171185
OPENEYE_Name	(4-fluorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)F)CC)C)CN5CCN(CC5)CCO
Canonical_SMILES	OCCN1CCN(CC1)Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1ccc(cc1)F)c(n2)CC
InChI	1/C31H36FN5O3/c1-3-28-30(34-31(39)40-21-24-6-10-27(32)11-7-24)37-20-26(18-22(2)29(37)33-28)25-8-4-23(5-9-25)19-36-14-12-35(13-15-36)16-17-38/h4-11,18,20,38H,3,12-17,19,21H2,1-2H3,(H,34,39)/f/h34H
InChI_3D	1S/C31H36FN5O3/c1-3-28-30(34-31(39)40-21-24-6-10-27(32)11-7-24)37-20-26(18-22(2)29(37)33-28)25-8-4-23(5-9-25)19-36-14-12-35(13-15-36)16-17-38/h4-11,18,20,38H,3,12-17,19,21H2,1-2H3,(H,34,39)
AuxInfo	1/1/N:26,25,29,3,4,5,6,1,2,7,8,23,24,21,22,30,31,16,27,17,28,19,10,11,9,18,12,13,15,14,20,40,32,36,35,34,33,38,37,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;s10;s11;s13s26;;s30;s13d15;s14s15s17;s21s22s27;s23s24s30;s14s20;d20;s31;s20s28;s12;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;s28;s28;s29;s29;s30;s30;s31;s31;s36;s38;/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;-5.2096,2.9935,0;-4.3466,4.4984,0;-6.0815,3.4935,0;-5.2185,4.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-6.9577,4.9959,0;-7.8252,5.4933,0;2.6938,-.3126,0;1.736,1.0058,0;-4.3464,3.4984,0;-6.0902,4.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;-8.6926,5.9908,0;2.8746,4.6753,0;-.4779,8.3989,0;-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;-4.8864,2.612,0;-5.5295,2.6092,0;-4.1765,4.9685,0;-3.8541,4.4121,0;-6.2502,3.0228,0;-6.5745,3.577,0;-5.5395,5.3817,0;-4.8974,5.3817,0;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;-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;-6.7089,5.4296,0;-7.2064,4.5621,0;-8.0739,5.0596,0;-7.5764,5.9271,0;3.7237,3.0851,0;-9.1249,5.7396,0;
Duplicates	CHEMBL5195787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p0.sdf