CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195423_p0 (2538142)

Formula C₃₀H₃₂N₆O₄S

MW 572.68

InChIKey UFEIEYBIRIUWRQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 3.77978

PSA 135.09

MR 163.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.65568

PM7_Total_Energy_ev -6590.63864

PM7_Electronic_Energy_ev -61556.75682

PM7_Dipole_Debye 5.89821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 572.09

PM7_COSMO_Volue_cubic_ang 676.32

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.5526057570377887

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

SMILES C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)S(=O)(=O)c5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1

InChI 1/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)/f/h33H

InChI_3D 1S/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)

AuxInfo 1/1/N:2,3,4,10,11,5,6,8,9,7,12,21,22,23,24,25,26,27,28,1,13,30,14,16,15,29,17,18,20,19,31,32,36,34,33,35,38,37,39,40,41/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(39,40)/F:m/E:m/CRV:41.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;s6;s3;d4;d7;;s1s5d6;s7d13;s8d9;d10s11;s12;s15;s18;;;s21;s22;;;s25;s26;s21s22;s16;t1;s13d18;s19s25s26;s23s24s30;s27s28;s20s29;d19;d20;;;s17s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s36;/rC:-11.0294,1.1353,0;8.4669,3.1218,0;8.4683,2.1217,0;7.603,3.6256,0;-9.4028,.5442,0;-9.7075,2.2522,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;-8.0657,1.6639,0;6.7244,2.1191,0;-.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;-7.0813,1.8395,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;6.3564,.7536,0;5.3589,2.4871,0;5.8576,1.6204,0;8.9003,3.3712,0;8.9013,1.8717,0;7.6045,4.1256,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;7.5978,1.1204,0;6.2998,3.3761,0;-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;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;

Duplicates CHEMBL5195423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.sdf

Formula	C₃₀H₃₂N₆O₄S
MW	572.68
InChIKey	UFEIEYBIRIUWRQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	3.77978
PSA	135.09
MR	163.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.65568
PM7_Total_Energy_ev	-6590.63864
PM7_Electronic_Energy_ev	-61556.75682
PM7_Dipole_Debye	5.89821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	572.09
PM7_COSMO_Volue_cubic_ang	676.32
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.5526057570377887
OPENEYE_Name	5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-~{N}-[1-[(4-cyanophenyl)methyl]-4-piperidyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)S(=O)(=O)c5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
InChI	1/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)/f/h33H
InChI_3D	1S/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)
AuxInfo	1/1/N:2,3,4,10,11,5,6,8,9,7,12,21,22,23,24,25,26,27,28,1,13,30,14,16,15,29,17,18,20,19,31,32,36,34,33,35,38,37,39,40,41/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(39,40)/F:m/E:m/CRV:41.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;s6;s3;d4;d7;;s1s5d6;s7d13;s8d9;d10s11;s12;s15;s18;;;s21;s22;;;s25;s26;s21s22;s16;t1;s13d18;s19s25s26;s23s24s30;s27s28;s20s29;d19;d20;;;s17s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s36;/rC:-11.0294,1.1353,0;8.4669,3.1218,0;8.4683,2.1217,0;7.603,3.6256,0;-9.4028,.5442,0;-9.7075,2.2522,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;-8.0657,1.6639,0;6.7244,2.1191,0;-.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;-7.0813,1.8395,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;6.3564,.7536,0;5.3589,2.4871,0;5.8576,1.6204,0;8.9003,3.3712,0;8.9013,1.8717,0;7.6045,4.1256,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;7.5978,1.1204,0;6.2998,3.3761,0;-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;-6.9935,1.3473,0;-7.1691,2.3317,0;-2.5981,.9976,0;
Duplicates	CHEMBL5195423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p0.sdf