CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196333_p0 (2539103)

Formula C₃₂H₃₈FN₅O₂

MW 543.68

InChIKey IQZIGATUIUTUIJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.5128

PSA 68.78

MR 165.325

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.86003

PM7_Total_Energy_ev -6430.0399

PM7_Electronic_Energy_ev -63082.14351

PM7_Dipole_Debye 3.34749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 554.66

PM7_COSMO_Volue_cubic_ang 672.88

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.1108336131631966

OPENEYE_Name 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-~{N}-[1-(1-methyl-1-phenyl-ethyl)-4-piperidyl]pyridine-2-carboxamide

SMILES c1ccc(cc1)C(C)(C)N2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(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)/f/h35H

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)

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.871,.6744,0;-10.5335,1.6158,0;-10.2289,-.0923,0;;-9.544,1.7923,0;-9.2393,.0842,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.7244,2.1191,0;-8.8918,1.0274,0;8.4669,3.1218,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-3.8045,1.0537,0;-4.1091,2.7617,0;-4.7941,.8771,0;-5.0987,2.5852,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-3.467,1.995,0;-7.3446,2.3192,0;-6.9934,.3502,0;5.8576,1.6204,0;-7.169,1.3347,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-5.4462,1.642,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.3336,3.6205,0;-11.3632,.5866,0;-10.8562,1.9977,0;-10.3996,-.5622,0;0,-.5,0;-9.3753,2.263,0;-8.9183,-.2991,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3117,.9688,0;-3.803,.5537,0;-4.2806,3.2314,0;-3.6761,3.0117,0;-4.6212,.408,0;-5.2256,.6246,0;-5.591,2.673,0;-5.0987,3.0852,0;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;-3.146,2.3784,0;-7.8368,2.2314,0;-6.8524,2.407,0;-7.4324,2.8114,0;-6.5012,.438,0;-7.4856,.2624,0;-6.9056,-.142,0;6.107,1.187,0;5.6082,2.0537,0;-2.5981,.9976,0;

Duplicates CHEMBL5196333_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.sdf

Formula	C₃₂H₃₈FN₅O₂
MW	543.68
InChIKey	IQZIGATUIUTUIJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.5128
PSA	68.78
MR	165.325
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.86003
PM7_Total_Energy_ev	-6430.0399
PM7_Electronic_Energy_ev	-63082.14351
PM7_Dipole_Debye	3.34749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	554.66
PM7_COSMO_Volue_cubic_ang	672.88
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.1108336131631966
OPENEYE_Name	5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-~{N}-[1-(1-methyl-1-phenyl-ethyl)-4-piperidyl]pyridine-2-carboxamide
SMILES	c1ccc(cc1)C(C)(C)N2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(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)/f/h35H
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)
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.871,.6744,0;-10.5335,1.6158,0;-10.2289,-.0923,0;;-9.544,1.7923,0;-9.2393,.0842,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.7244,2.1191,0;-8.8918,1.0274,0;8.4669,3.1218,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-3.8045,1.0537,0;-4.1091,2.7617,0;-4.7941,.8771,0;-5.0987,2.5852,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-3.467,1.995,0;-7.3446,2.3192,0;-6.9934,.3502,0;5.8576,1.6204,0;-7.169,1.3347,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-5.4462,1.642,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.3336,3.6205,0;-11.3632,.5866,0;-10.8562,1.9977,0;-10.3996,-.5622,0;0,-.5,0;-9.3753,2.263,0;-8.9183,-.2991,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3117,.9688,0;-3.803,.5537,0;-4.2806,3.2314,0;-3.6761,3.0117,0;-4.6212,.408,0;-5.2256,.6246,0;-5.591,2.673,0;-5.0987,3.0852,0;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;-3.146,2.3784,0;-7.8368,2.2314,0;-6.8524,2.407,0;-7.4324,2.8114,0;-6.5012,.438,0;-7.4856,.2624,0;-6.9056,-.142,0;6.107,1.187,0;5.6082,2.0537,0;-2.5981,.9976,0;
Duplicates	CHEMBL5196333_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196333_p0.sdf