CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195423_p7 (2538143)

Formula C₃₀H₃₃N₆O₄S

MW 573.69

InChIKey UFEIEYBIRIUWRQ-WRFCWZAVNA-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 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 3.99398

PSA 136.29

MR 164.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.56235

PM7_Total_Energy_ev -6597.66085

PM7_Electronic_Energy_ev -61531.5529

PM7_Dipole_Debye 31.4153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.902

PM7_LUMO_Energy_ev -4.426

PM7_COSMO_Area_square_ang 572.05

PM7_COSMO_Volue_cubic_ang 677.38

PM7_Electron_Affinity_ev 4.426

PM7_Ionization_Energy_ev 10.902

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -7.664

PM7_Electronigativity_ev 7.664

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 9.069934527486103

OPENEYE_Name 5-[4-(benzenesulfonyl)piperazine-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)S(=O)(=O)c5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](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)/p+1/fC30H33N6O4S/h33-34H/q+1

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)/p+1

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-11.0855,4.8952,0;8.4669,3.1218,0;8.4683,2.1217,0;7.603,3.6256,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;.8675,.4975,0;-8.4784,3.3901,0;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;-7.6124,2.8901,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;

Duplicates CHEMBL5195423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.sdf

Formula	C₃₀H₃₃N₆O₄S
MW	573.69
InChIKey	UFEIEYBIRIUWRQ-WRFCWZAVNA-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	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	3.99398
PSA	136.29
MR	164.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.56235
PM7_Total_Energy_ev	-6597.66085
PM7_Electronic_Energy_ev	-61531.5529
PM7_Dipole_Debye	31.4153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.902
PM7_LUMO_Energy_ev	-4.426
PM7_COSMO_Area_square_ang	572.05
PM7_COSMO_Volue_cubic_ang	677.38
PM7_Electron_Affinity_ev	4.426
PM7_Ionization_Energy_ev	10.902
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-7.664
PM7_Electronigativity_ev	7.664
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	9.069934527486103
OPENEYE_Name	5-[4-(benzenesulfonyl)piperazine-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)S(=O)(=O)c5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](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)/p+1/fC30H33N6O4S/h33-34H/q+1
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)/p+1
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-11.0855,4.8952,0;8.4669,3.1218,0;8.4683,2.1217,0;7.603,3.6256,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;.8675,.4975,0;-8.4784,3.3901,0;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;-7.6124,2.8901,0;-11.9516,5.3952,0;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;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;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;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5195423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195423_p7.sdf