CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195787_p7 (2538518)

Formula C₃₁H₃₇FN₅O₃

MW 546.67

InChIKey GOULAWHRFHRZNA-RALXORATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 5.0328

PSA 83.54

MR 163.039

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.28382

PM7_Total_Energy_ev -6581.85995

PM7_Electronic_Energy_ev -61885.65735

PM7_Dipole_Debye 36.33442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 586.18

PM7_COSMO_Volue_cubic_ang 661.72

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 5.808

PM7_Global_Hardness_ev 2.904

PM7_Global_Softness_ev 0.3443526170798898

PM7_Chemical_Potential_ev -6.943

PM7_Electronigativity_ev 6.943

PM7_Back_Donation_Energy_ev -0.726

PM7_Electrophilicity_ev 8.29980182506887

OPENEYE_Name (4-fluorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-4-ium-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)CN5CC[NH+](CC5)CCO

Canonical_SMILES OCC[NH+]1CCN(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)/p+1/fC31H37FN5O3/h34-35H/q+1

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)/p+1

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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-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;-7.8121,4.1862,0;-8.7961,4.0078,0;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;-9.78,3.8294,0;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;-7.9013,4.6782,0;-7.7229,3.6942,0;-8.7069,3.5158,0;-8.8853,4.4997,0;3.7237,3.0851,0;-9.9488,3.3587,0;-6.2617,4.9681,0;

Duplicates CHEMBL5195787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.sdf

Formula	C₃₁H₃₇FN₅O₃
MW	546.67
InChIKey	GOULAWHRFHRZNA-RALXORATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	5.0328
PSA	83.54
MR	163.039
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.28382
PM7_Total_Energy_ev	-6581.85995
PM7_Electronic_Energy_ev	-61885.65735
PM7_Dipole_Debye	36.33442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	586.18
PM7_COSMO_Volue_cubic_ang	661.72
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	5.808
PM7_Global_Hardness_ev	2.904
PM7_Global_Softness_ev	0.3443526170798898
PM7_Chemical_Potential_ev	-6.943
PM7_Electronigativity_ev	6.943
PM7_Back_Donation_Energy_ev	-0.726
PM7_Electrophilicity_ev	8.29980182506887
OPENEYE_Name	(4-fluorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-4-ium-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)CN5CC[NH+](CC5)CCO
Canonical_SMILES	OCC[NH+]1CCN(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)/p+1/fC31H37FN5O3/h34-35H/q+1
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)/p+1
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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-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;-7.8121,4.1862,0;-8.7961,4.0078,0;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;-9.78,3.8294,0;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;-7.9013,4.6782,0;-7.7229,3.6942,0;-8.7069,3.5158,0;-8.8853,4.4997,0;3.7237,3.0851,0;-9.9488,3.3587,0;-6.2617,4.9681,0;
Duplicates	CHEMBL5195787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195787_p7.sdf