CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194054_p7 (2536622)

Formula C₃₂H₃₃FN₅O₃

MW 554.64

InChIKey QZCUYXGDXFPQEA-RSCVMZTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 4.70278

PSA 107.6

MR 159.923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.69315

PM7_Total_Energy_ev -6651.23313

PM7_Electronic_Energy_ev -60038.7622

PM7_Dipole_Debye 27.35631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev -4.392

PM7_COSMO_Area_square_ang 570.74

PM7_COSMO_Volue_cubic_ang 668.09

PM7_Electron_Affinity_ev 4.392

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -7.6515

PM7_Electronigativity_ev 7.6515

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 8.980741256327658

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)F

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)F

InChI 1/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/p+1/fC32H33FN5O3/h36-37H/q+1

InChI_3D 1S/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/p+1

AuxInfo 1/1/N:2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,32,13,16,14,30,15,17,31,18,19,21,20,41,33,34,37,36,35,38,40,39/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s16;t1;s12d18;s20s26s27;s28s29s32;s21s31;d19;d20;d21;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s36;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;6.9203,3.8759,0;7.2175,2.1665,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;7.9107,4.048,0;8.2078,2.3387,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;6.5788,2.936,0;.8675,.4975,0;-8.4784,3.3901,0;8.5595,3.2803,0;-.8675,1.5027,0;5.5935,2.7647,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9925,.1217,0;4.1272,1.6255,0;-4.7598,3.1348,0;-4.4551,1.4267,0;4.1212,-.3796,0;3.2559,1.1242,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.991,1.1217,0;-4.1177,2.3681,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;4.9526,3.5323,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5447,3.4516,0;-10.6557,3.1458,0;-9.3556,5.3978,0;6.5993,4.2592,0;7.0447,1.6973,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;8.0815,4.518,0;8.5272,1.9539,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;5.4834,1.0347,0;-3.7967,2.7515,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;

Duplicates CHEMBL5194054_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.sdf

Formula	C₃₂H₃₃FN₅O₃
MW	554.64
InChIKey	QZCUYXGDXFPQEA-RSCVMZTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	4.70278
PSA	107.6
MR	159.923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.69315
PM7_Total_Energy_ev	-6651.23313
PM7_Electronic_Energy_ev	-60038.7622
PM7_Dipole_Debye	27.35631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	-4.392
PM7_COSMO_Area_square_ang	570.74
PM7_COSMO_Volue_cubic_ang	668.09
PM7_Electron_Affinity_ev	4.392
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-7.6515
PM7_Electronigativity_ev	7.6515
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	8.980741256327658
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-(4-fluorobenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)F
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)F
InChI	1/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/p+1/fC32H33FN5O3/h36-37H/q+1
InChI_3D	1S/C32H32FN5O3/c33-27-8-5-24(6-9-27)30(39)25-11-17-38(18-12-25)32(41)26-7-10-29(35-20-26)31(40)36-28-13-15-37(16-14-28)21-23-3-1-22(19-34)2-4-23/h1-10,20,25,28H,11-18,21H2,(H,36,40)/p+1
AuxInfo	1/1/N:2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,32,13,16,14,30,15,17,31,18,19,21,20,41,33,34,37,36,35,38,40,39/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;s16;t1;s12d18;s20s26s27;s28s29s32;s21s31;d19;d20;d21;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s36;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;6.9203,3.8759,0;7.2175,2.1665,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;7.9107,4.048,0;8.2078,2.3387,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;6.5788,2.936,0;.8675,.4975,0;-8.4784,3.3901,0;8.5595,3.2803,0;-.8675,1.5027,0;5.5935,2.7647,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9925,.1217,0;4.1272,1.6255,0;-4.7598,3.1348,0;-4.4551,1.4267,0;4.1212,-.3796,0;3.2559,1.1242,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.991,1.1217,0;-4.1177,2.3681,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;4.9526,3.5323,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5447,3.4516,0;-10.6557,3.1458,0;-9.3556,5.3978,0;6.5993,4.2592,0;7.0447,1.6973,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;8.0815,4.518,0;8.5272,1.9539,0;-1.3001,.2469,0;1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;5.4834,1.0347,0;-3.7967,2.7515,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5194054_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194054_p7.sdf