CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100748_m2 (793)

Formula C₂₇H₂₉N₆O₃S

MW 517.62

InChIKey VGWGUCWZYGKHMG-ZPAFGBTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 5.5127

PSA 139.33

MR 144.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.86179

PM7_Total_Energy_ev -5880.8075

PM7_Electronic_Energy_ev -55742.91814

PM7_Dipole_Debye 15.13796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.953

PM7_LUMO_Energy_ev -4.675

PM7_COSMO_Area_square_ang 527.26

PM7_COSMO_Volue_cubic_ang 609.27

PM7_Electron_Affinity_ev 4.675

PM7_Ionization_Energy_ev 10.953

PM7_Energy_Gap_ev 6.278

PM7_Global_Hardness_ev 3.139

PM7_Global_Softness_ev 0.31857279388340237

PM7_Chemical_Potential_ev -7.814

PM7_Electronigativity_ev 7.814

PM7_Back_Donation_Energy_ev -0.78475

PM7_Electrophilicity_ev 9.725803759158968

OPENEYE_Name 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3nccc(n3)Nc4ccc(cc4)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1nccc(n1)Nc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C27H28N6O3S/c1-3-22-16-20(19-8-6-5-7-9-19)17-23(4-2)33(22)18-26(34)32-27-29-15-14-25(31-27)30-21-10-12-24(13-11-21)37(28,35)36/h5-17H,3-4,18H2,1-2H3,(H3-,28,29,30,31,32,34,35,36)/p+1/fC27H29N6O3S/h30,32H,28H2/q+1

InChI_3D 1S/C27H28N6O3S/c1-3-22-16-20(19-8-6-5-7-9-19)17-23(4-2)33(22)18-26(34)32-27-29-15-14-25(31-27)30-21-10-12-24(13-11-21)37(28,35)36/h5-17H,3-4,18H2,1-2H3,(H3-,28,29,30,31,32,34,35,36)/p+1

AuxInfo 1/6/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,13,11,12,27,14,15,16,18,19,17,20,22,21,31,28,32,29,33,30,34,35,36,37/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(35,36)/F:m/E:m/CRV:33+1,34-1,37.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;d11s12s14;s6d7;s8d9;s11;d12;s10;;;;;s18s23;s19s24;s22;s13d21;d20s21;d18s19s27;;s16s20;s21s22;d22;;;s17s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;s32;s33;/rC:8.6955,5.9954,0;8.6955,4.9954,0;7.8323,6.5004,0;7.8235,4.4953,0;6.9603,6.0003,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.601,-3.5002,0;;6.0841,3.4977,0;5.2209,5.0028,0;0,1.0051,0;6.9515,4.9952,0;6.084,4.4977,0;1.7334,-1.9976,0;3.4745,-3.0028,0;5.2121,2.9976,0;4.3489,4.5027,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2122,.9976,0;2.6227,5.5128,0;5.2121,1.9976,0;3.4858,5.0077,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;4.3401,3.4976,0;5.2065,-4.0028,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;9.1292,6.2442,0;9.1281,4.7448,0;7.8345,7.0004,0;7.8235,3.9953,0;6.5288,6.2529,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;6.5167,3.2471,0;5.2231,5.5028,0;-.4337,1.2538,0;5.7122,.9977,0;4.7122,.9976,0;5.2122,.4976,0;2.3702,5.0812,0;2.1912,5.7653,0;2.8753,5.9443,0;5.7121,1.9977,0;4.7121,1.9976,0;3.2333,4.5762,0;3.7384,5.4393,0;3.2239,3.4338,0;3.7214,2.5664,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL100748_m2;CHEMBL1179802

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.sdf

Formula	C₂₇H₂₉N₆O₃S
MW	517.62
InChIKey	VGWGUCWZYGKHMG-ZPAFGBTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	5.5127
PSA	139.33
MR	144.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.86179
PM7_Total_Energy_ev	-5880.8075
PM7_Electronic_Energy_ev	-55742.91814
PM7_Dipole_Debye	15.13796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.953
PM7_LUMO_Energy_ev	-4.675
PM7_COSMO_Area_square_ang	527.26
PM7_COSMO_Volue_cubic_ang	609.27
PM7_Electron_Affinity_ev	4.675
PM7_Ionization_Energy_ev	10.953
PM7_Energy_Gap_ev	6.278
PM7_Global_Hardness_ev	3.139
PM7_Global_Softness_ev	0.31857279388340237
PM7_Chemical_Potential_ev	-7.814
PM7_Electronigativity_ev	7.814
PM7_Back_Donation_Energy_ev	-0.78475
PM7_Electrophilicity_ev	9.725803759158968
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3nccc(n3)Nc4ccc(cc4)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1nccc(n1)Nc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C27H28N6O3S/c1-3-22-16-20(19-8-6-5-7-9-19)17-23(4-2)33(22)18-26(34)32-27-29-15-14-25(31-27)30-21-10-12-24(13-11-21)37(28,35)36/h5-17H,3-4,18H2,1-2H3,(H3-,28,29,30,31,32,34,35,36)/p+1/fC27H29N6O3S/h30,32H,28H2/q+1
InChI_3D	1S/C27H28N6O3S/c1-3-22-16-20(19-8-6-5-7-9-19)17-23(4-2)33(22)18-26(34)32-27-29-15-14-25(31-27)30-21-10-12-24(13-11-21)37(28,35)36/h5-17H,3-4,18H2,1-2H3,(H3-,28,29,30,31,32,34,35,36)/p+1
AuxInfo	1/6/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,13,11,12,27,14,15,16,18,19,17,20,22,21,31,28,32,29,33,30,34,35,36,37/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(35,36)/F:m/E:m/CRV:33+1,34-1,37.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;d11s12s14;s6d7;s8d9;s11;d12;s10;;;;;s18s23;s19s24;s22;s13d21;d20s21;d18s19s27;;s16s20;s21s22;d22;;;s17s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;s32;s33;/rC:8.6955,5.9954,0;8.6955,4.9954,0;7.8323,6.5004,0;7.8235,4.4953,0;6.9603,6.0003,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.601,-3.5002,0;;6.0841,3.4977,0;5.2209,5.0028,0;0,1.0051,0;6.9515,4.9952,0;6.084,4.4977,0;1.7334,-1.9976,0;3.4745,-3.0028,0;5.2121,2.9976,0;4.3489,4.5027,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2122,.9976,0;2.6227,5.5128,0;5.2121,1.9976,0;3.4858,5.0077,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;4.3401,3.4976,0;5.2065,-4.0028,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7406,3.0051,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;9.1292,6.2442,0;9.1281,4.7448,0;7.8345,7.0004,0;7.8235,3.9953,0;6.5288,6.2529,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;6.5167,3.2471,0;5.2231,5.5028,0;-.4337,1.2538,0;5.7122,.9977,0;4.7122,.9976,0;5.2122,.4976,0;2.3702,5.0812,0;2.1912,5.7653,0;2.8753,5.9443,0;5.7121,1.9977,0;4.7121,1.9976,0;3.2333,4.5762,0;3.7384,5.4393,0;3.2239,3.4338,0;3.7214,2.5664,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL100748_m2;CHEMBL1179802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100748_m2.sdf