CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193764_p7 (2536306)

Formula C₂₄H₂₈N₅O₄S

MW 482.58

InChIKey HBUSSKKBWFPTMO-ZIEUCVDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 1.4

logP 3.7962

PSA 114.31

MR 136.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.29893

PM7_Total_Energy_ev -5607.0791

PM7_Electronic_Energy_ev -53493.12102

PM7_Dipole_Debye 12.50624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.124

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 433.82

PM7_COSMO_Volue_cubic_ang 578.7

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 12.124

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -8.096

PM7_Electronigativity_ev 8.096

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 8.136198609731878

OPENEYE_Name 4-methoxy-~{N}-[4-[[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-ium-1-yl]methyl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1C[NH+]2CCN(CC2)C(=O)c3ccnc(n3)C)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccnc(n1)C

InChI 1/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3/p+1/fC24H28N5O4S/h28H/q+1

InChI_3D 1S/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,20,21,18,19,24,16,11,12,13,14,15,17,25,26,29,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;s9;;s15;;;s18;s19;s16;;s11;s10d16;d15s16;s17s18s19;s20s21s24;s12;d17;;;s13s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s28;/rC:6.8237,-3.2867,0;6.5191,-1.5786,0;7.8133,-3.1102,0;7.5087,-1.4021,0;12.8103,-3.9876,0;11.4834,-5.1054,0;12.1627,-3.2188,0;10.8358,-4.3366,0;;0,1.0051,0;6.1816,-2.52,0;8.1608,-2.167,0;12.4674,-4.927,0;11.1721,-3.3894,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5981,-1.4952,0;1.7307,-2.9976,0;3.4685,-1.9978,0;2.6011,-3.5001,0;2.6023,1.5026,0;12.7714,-6.6322,0;5.1971,-2.6955,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4743,-3.0027,0;9.8836,-1.8598,0;.0014,-1.9976,0;11.2927,-1.9804,0;9.7631,-3.2689,0;13.1116,-5.6918,0;10.5279,-2.6246,0;6.6529,-3.7566,0;6.1964,-1.1967,0;8.1343,-3.4935,0;7.6774,-.9315,0;13.3027,-3.9006,0;11.3139,-5.5758,0;12.3342,-2.7492,0;10.3438,-4.4259,0;-.4327,-.2506,0;-.4337,1.2538,0;2.276,-1.1128,0;2.9191,-1.1119,0;1.5592,-3.4673,0;1.2384,-2.9099,0;3.6386,-1.5276,0;3.9612,-2.0827,0;2.921,-3.8844,0;2.279,-3.8825,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;12.3012,-6.4621,0;13.2416,-6.8023,0;12.6013,-7.1023,0;5.2849,-3.1877,0;5.1094,-2.2033,0;10.0537,-1.3897,0;3.6444,-3.4729,0;

Duplicates CHEMBL5193764_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.sdf

Formula	C₂₄H₂₈N₅O₄S
MW	482.58
InChIKey	HBUSSKKBWFPTMO-ZIEUCVDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	1.4
logP	3.7962
PSA	114.31
MR	136.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.29893
PM7_Total_Energy_ev	-5607.0791
PM7_Electronic_Energy_ev	-53493.12102
PM7_Dipole_Debye	12.50624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.124
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	433.82
PM7_COSMO_Volue_cubic_ang	578.7
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	12.124
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-8.096
PM7_Electronigativity_ev	8.096
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	8.136198609731878
OPENEYE_Name	4-methoxy-~{N}-[4-[[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-ium-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)C(=O)c3ccnc(n3)C)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccnc(n1)C
InChI	1/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3/p+1/fC24H28N5O4S/h28H/q+1
InChI_3D	1S/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,20,21,18,19,24,16,11,12,13,14,15,17,25,26,29,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;s9;;s15;;;s18;s19;s16;;s11;s10d16;d15s16;s17s18s19;s20s21s24;s12;d17;;;s13s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s28;/rC:6.8237,-3.2867,0;6.5191,-1.5786,0;7.8133,-3.1102,0;7.5087,-1.4021,0;12.8103,-3.9876,0;11.4834,-5.1054,0;12.1627,-3.2188,0;10.8358,-4.3366,0;;0,1.0051,0;6.1816,-2.52,0;8.1608,-2.167,0;12.4674,-4.927,0;11.1721,-3.3894,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5981,-1.4952,0;1.7307,-2.9976,0;3.4685,-1.9978,0;2.6011,-3.5001,0;2.6023,1.5026,0;12.7714,-6.6322,0;5.1971,-2.6955,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4743,-3.0027,0;9.8836,-1.8598,0;.0014,-1.9976,0;11.2927,-1.9804,0;9.7631,-3.2689,0;13.1116,-5.6918,0;10.5279,-2.6246,0;6.6529,-3.7566,0;6.1964,-1.1967,0;8.1343,-3.4935,0;7.6774,-.9315,0;13.3027,-3.9006,0;11.3139,-5.5758,0;12.3342,-2.7492,0;10.3438,-4.4259,0;-.4327,-.2506,0;-.4337,1.2538,0;2.276,-1.1128,0;2.9191,-1.1119,0;1.5592,-3.4673,0;1.2384,-2.9099,0;3.6386,-1.5276,0;3.9612,-2.0827,0;2.921,-3.8844,0;2.279,-3.8825,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;12.3012,-6.4621,0;13.2416,-6.8023,0;12.6013,-7.1023,0;5.2849,-3.1877,0;5.1094,-2.2033,0;10.0537,-1.3897,0;3.6444,-3.4729,0;
Duplicates	CHEMBL5193764_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p7.sdf