CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196333_p7 (2539104)

Formula C₃₂H₄₀FN₅O₂

MW 545.7

InChIKey IQZIGATUIUTUIJ-KPEFITFONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.9412

PSA 71.18

MR 167.25

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.65209

PM7_Total_Energy_ev -6443.37471

PM7_Electronic_Energy_ev -63296.26399

PM7_Dipole_Debye 5.64988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.818

PM7_LUMO_Energy_ev -5.68

PM7_COSMO_Area_square_ang 554.75

PM7_COSMO_Volue_cubic_ang 681.87

PM7_Electron_Affinity_ev 5.68

PM7_Ionization_Energy_ev 13.818

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -9.749

PM7_Electronigativity_ev 9.749

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 11.678913860899485

OPENEYE_Name 5-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]-~{N}-[1-(1-methyl-1-phenyl-ethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide

SMILES c1ccc(cc1)C(C)(C)[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@@H+](CC1)C(c1ccccc1)(C)C

InChI 1/C32H38FN5O2/c1-32(2,26-6-4-3-5-7-26)38-16-14-28(15-17-38)35-30(39)29-13-10-25(22-34-29)31(40)37-20-18-36(19-21-37)23-24-8-11-27(33)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,39)/p+2/fC32H40FN5O2/h35-36,38H/q+2

InChI_3D 1S/C32H38FN5O2/c1-32(2,26-6-4-3-5-7-26)38-16-14-28(15-17-38)35-30(39)29-13-10-25(22-34-29)31(40)37-20-18-36(19-21-37)23-24-8-11-27(33)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,39)/p+2

AuxInfo 1/1/N:29,30,1,2,3,5,6,7,8,4,9,10,11,20,21,22,23,26,27,24,25,12,31,14,13,15,16,28,17,19,18,32,40,33,37,35,34,36,39,38/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;;s4d12;s7d8;d5s6;s9d10;s11;s13;s17;;;s20;s21;;;s24;s25;s20s21;;;s14;s15s29s30;s12d17;s18s24s25;s26s27s31;s22s23s32;s19s28;d18;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s35;s36;/rC:-10.869,4.7702,0;-10.8719,3.7702,0;-10.0044,5.2728,0;;-10.0014,3.2676,0;-9.1339,4.7702,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;5.9302,3.7062,0;-9.1279,3.765,0;6.6169,5.5957,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-8.1124,2.024,0;-7.1124,3.7561,0;5.5886,2.7664,0;-7.6124,2.8901,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;6.9585,6.5356,0;-11.302,5.0202,0;-11.3053,3.5208,0;-10.0052,5.7728,0;0,-.5,0;-10.0028,2.7676,0;-8.7016,5.0215,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-8.5454,2.274,0;-7.6794,1.774,0;-8.3624,1.591,0;-7.5454,4.0061,0;-6.6794,3.5061,0;-6.8624,4.1891,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;5.483,1.0331,0;-6.4167,1.6308,0;

Duplicates CHEMBL5196333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.sdf

Formula	C₃₂H₄₀FN₅O₂
MW	545.7
InChIKey	IQZIGATUIUTUIJ-KPEFITFONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.9412
PSA	71.18
MR	167.25
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.65209
PM7_Total_Energy_ev	-6443.37471
PM7_Electronic_Energy_ev	-63296.26399
PM7_Dipole_Debye	5.64988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.818
PM7_LUMO_Energy_ev	-5.68
PM7_COSMO_Area_square_ang	554.75
PM7_COSMO_Volue_cubic_ang	681.87
PM7_Electron_Affinity_ev	5.68
PM7_Ionization_Energy_ev	13.818
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-9.749
PM7_Electronigativity_ev	9.749
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	11.678913860899485
OPENEYE_Name	5-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]-~{N}-[1-(1-methyl-1-phenyl-ethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILES	c1ccc(cc1)C(C)(C)[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)c1ccc(nc1)C(=O)N[C@@H]1CC[N@@H+](CC1)C(c1ccccc1)(C)C
InChI	1/C32H38FN5O2/c1-32(2,26-6-4-3-5-7-26)38-16-14-28(15-17-38)35-30(39)29-13-10-25(22-34-29)31(40)37-20-18-36(19-21-37)23-24-8-11-27(33)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,39)/p+2/fC32H40FN5O2/h35-36,38H/q+2
InChI_3D	1S/C32H38FN5O2/c1-32(2,26-6-4-3-5-7-26)38-16-14-28(15-17-38)35-30(39)29-13-10-25(22-34-29)31(40)37-20-18-36(19-21-37)23-24-8-11-27(33)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,39)/p+2
AuxInfo	1/1/N:29,30,1,2,3,5,6,7,8,4,9,10,11,20,21,22,23,26,27,24,25,12,31,14,13,15,16,28,17,19,18,32,40,33,37,35,34,36,39,38/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;;s4d12;s7d8;d5s6;s9d10;s11;s13;s17;;;s20;s21;;;s24;s25;s20s21;;;s14;s15s29s30;s12d17;s18s24s25;s26s27s31;s22s23s32;s19s28;d18;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s35;s36;/rC:-10.869,4.7702,0;-10.8719,3.7702,0;-10.0044,5.2728,0;;-10.0014,3.2676,0;-9.1339,4.7702,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;5.9302,3.7062,0;-9.1279,3.765,0;6.6169,5.5957,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-8.1124,2.024,0;-7.1124,3.7561,0;5.5886,2.7664,0;-7.6124,2.8901,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;6.9585,6.5356,0;-11.302,5.0202,0;-11.3053,3.5208,0;-10.0052,5.7728,0;0,-.5,0;-10.0028,2.7676,0;-8.7016,5.0215,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-8.5454,2.274,0;-7.6794,1.774,0;-8.3624,1.591,0;-7.5454,4.0061,0;-6.6794,3.5061,0;-6.8624,4.1891,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;5.483,1.0331,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5196333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p7.sdf