CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195343_p7 (2538045)

Formula C₃₁H₃₃N₆O₃

MW 537.64

InChIKey UZKLXKCSYXORTD-SKILTMABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 3.36468

PSA 110.84

MR 161.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.23032

PM7_Total_Energy_ev -6248.79232

PM7_Electronic_Energy_ev -57660.51957

PM7_Dipole_Debye 28.74964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.674

PM7_LUMO_Energy_ev -4.428

PM7_COSMO_Area_square_ang 561.63

PM7_COSMO_Volue_cubic_ang 656.99

PM7_Electron_Affinity_ev 4.428

PM7_Ionization_Energy_ev 10.674

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -7.551

PM7_Electronigativity_ev 7.551

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 9.128658501440922

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

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI 1/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/p+1/fC31H33N6O3/h34-35H/q+1

InChI_3D 1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/p+1

AuxInfo 1/1/N:2,3,4,7,8,5,6,10,11,9,12,22,23,24,25,26,27,28,29,1,13,31,14,17,15,16,30,18,21,19,20,32,33,37,36,34,35,40,38,39/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;s1s5d6;d7s8;s9d13;s10d11;s12;s15;s16;s18;;;s22;s23;;;s26;s27;s22s23;s17;t1;s13d18;s19s26s27;s20s28s29;s24s25s31;s21s30;d19;d20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s37;s36;/rC:-11.0855,4.8952,0;9.1115,-.2646,0;8.2462,-.7658,0;9.1158,.7355,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.3764,-.262,0;8.246,1.2393,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;7.3719,.7432,0;.8675,.4975,0;-8.4784,3.3901,0;-.8675,1.5027,0;5.8576,1.6204,0;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;4.9922,.1216,0;4.127,1.6253,0;4.121,-.3797,0;3.2558,1.124,0;-4.1177,2.3681,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;4.9909,1.1216,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;5.8591,2.6204,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5441,-.5152,0;8.2462,-1.2658,0;9.5496,.9842,0;-10.6557,3.1458,0;-9.3556,5.3978,0;6.9437,-.5126,0;8.2482,1.7393,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-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;5.4845,.2086,0;5.1629,-.3483,0;3.8065,2.009,0;4.4496,2.0072,0;4.4426,-.7625,0;3.8005,-.7635,0;2.7629,1.0398,0;3.0864,1.5944,0;-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 CHEMBL5195343_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.sdf

Formula	C₃₁H₃₃N₆O₃
MW	537.64
InChIKey	UZKLXKCSYXORTD-SKILTMABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	3.36468
PSA	110.84
MR	161.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.23032
PM7_Total_Energy_ev	-6248.79232
PM7_Electronic_Energy_ev	-57660.51957
PM7_Dipole_Debye	28.74964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.674
PM7_LUMO_Energy_ev	-4.428
PM7_COSMO_Area_square_ang	561.63
PM7_COSMO_Volue_cubic_ang	656.99
PM7_Electron_Affinity_ev	4.428
PM7_Ionization_Energy_ev	10.674
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-7.551
PM7_Electronigativity_ev	7.551
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	9.128658501440922
OPENEYE_Name	5-(4-benzoylpiperazine-1-carbonyl)-~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)c5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)C(=O)c1ccccc1
InChI	1/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/p+1/fC31H33N6O3/h34-35H/q+1
InChI_3D	1S/C31H32N6O3/c32-20-23-6-8-24(9-7-23)22-35-14-12-27(13-15-35)34-29(38)28-11-10-26(21-33-28)31(40)37-18-16-36(17-19-37)30(39)25-4-2-1-3-5-25/h1-11,21,27H,12-19,22H2,(H,34,38)/p+1
AuxInfo	1/1/N:2,3,4,7,8,5,6,10,11,9,12,22,23,24,25,26,27,28,29,1,13,31,14,17,15,16,30,18,21,19,20,32,33,37,36,34,35,40,38,39/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;s1s5d6;d7s8;s9d13;s10d11;s12;s15;s16;s18;;;s22;s23;;;s26;s27;s22s23;s17;t1;s13d18;s19s26s27;s20s28s29;s24s25s31;s21s30;d19;d20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s37;s36;/rC:-11.0855,4.8952,0;9.1115,-.2646,0;8.2462,-.7658,0;9.1158,.7355,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.3764,-.262,0;8.246,1.2393,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;7.3719,.7432,0;.8675,.4975,0;-8.4784,3.3901,0;-.8675,1.5027,0;5.8576,1.6204,0;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;4.9922,.1216,0;4.127,1.6253,0;4.121,-.3797,0;3.2558,1.124,0;-4.1177,2.3681,0;-7.6124,2.8901,0;-11.9516,5.3952,0;0,2.0104,0;4.9909,1.1216,0;3.2485,.119,0;-6.0968,2.0151,0;-2.5995,1.4976,0;5.8591,2.6204,0;2.3803,-1.3797,0;-1.7379,3.0001,0;9.5441,-.5152,0;8.2462,-1.2658,0;9.5496,.9842,0;-10.6557,3.1458,0;-9.3556,5.3978,0;6.9437,-.5126,0;8.2482,1.7393,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-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;5.4845,.2086,0;5.1629,-.3483,0;3.8065,2.009,0;4.4496,2.0072,0;4.4426,-.7625,0;3.8005,-.7635,0;2.7629,1.0398,0;3.0864,1.5944,0;-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	CHEMBL5195343_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195343_p7.sdf