CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100512_p7 (528)

Formula C₂₁H₂₉N₄O₅S

MW 449.54

InChIKey YIIGCCOQJNYBNF-WJICKPKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.9484

PSA 112

MR 125.339

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.07598

PM7_Total_Energy_ev -5359.95557

PM7_Electronic_Energy_ev -49779.03893

PM7_Dipole_Debye 18.69763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.76

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 414.66

PM7_COSMO_Volue_cubic_ang 535.12

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 11.76

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -7.8815

PM7_Electronigativity_ev 7.8815

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 8.007998227407503

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C[NH+]2CCN(CC2)C)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)C[NH+]1CCN(CC1)C)C

InChI 1/C21H28N4O5S/c1-23-11-13-25(14-12-23)15-16-5-4-6-19(21(26)22-27)20(16)24(2)31(28,29)18-9-7-17(30-3)8-10-18/h4-10,27H,11-15H2,1-3H3,(H,22,26)/p+1/fC21H29N4O5S/h22,25H/q+1

InChI_3D 1S/C21H28N4O5S/c1-23-11-13-25(14-12-23)15-16-5-4-6-19(21(26)22-27)20(16)24(2)31(28,29)18-9-7-17(30-3)8-10-18/h4-10,27H,11-15H2,1-3H3,(H,22,26)/p+1

AuxInfo 1/1/N:18,19,20,1,3,2,4,5,6,7,14,15,16,17,21,9,11,12,8,10,13,24,22,25,23,26,29,27,28,30,31/E:(7,8)(9,10)(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;;s9;s14s15s18;s16s17s21;s13;s10s19;d13;;;s24;s11s20;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;s23;/rC:-2.5377,4.2012,0;-2.203,5.1436,0;-1.8934,3.4364,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;.7618,5.6798,0;-3.0297,4.112,0;-2.5268,5.5246,0;-2.0628,2.966,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;

Duplicates CHEMBL100512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.sdf

Formula	C₂₁H₂₉N₄O₅S
MW	449.54
InChIKey	YIIGCCOQJNYBNF-WJICKPKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.9484
PSA	112
MR	125.339
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.07598
PM7_Total_Energy_ev	-5359.95557
PM7_Electronic_Energy_ev	-49779.03893
PM7_Dipole_Debye	18.69763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.76
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	414.66
PM7_COSMO_Volue_cubic_ang	535.12
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	11.76
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-7.8815
PM7_Electronigativity_ev	7.8815
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	8.007998227407503
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C[NH+]2CCN(CC2)C)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)C[NH+]1CCN(CC1)C)C
InChI	1/C21H28N4O5S/c1-23-11-13-25(14-12-23)15-16-5-4-6-19(21(26)22-27)20(16)24(2)31(28,29)18-9-7-17(30-3)8-10-18/h4-10,27H,11-15H2,1-3H3,(H,22,26)/p+1/fC21H29N4O5S/h22,25H/q+1
InChI_3D	1S/C21H28N4O5S/c1-23-11-13-25(14-12-23)15-16-5-4-6-19(21(26)22-27)20(16)24(2)31(28,29)18-9-7-17(30-3)8-10-18/h4-10,27H,11-15H2,1-3H3,(H,22,26)/p+1
AuxInfo	1/1/N:18,19,20,1,3,2,4,5,6,7,14,15,16,17,21,9,11,12,8,10,13,24,22,25,23,26,29,27,28,30,31/E:(7,8)(9,10)(11,12)(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;;s9;s14s15s18;s16s17s21;s13;s10s19;d13;;;s24;s11s20;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;s23;/rC:-2.5377,4.2012,0;-2.203,5.1436,0;-1.8934,3.4364,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;.7618,5.6798,0;-3.0297,4.112,0;-2.5268,5.5246,0;-2.0628,2.966,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;
Duplicates	CHEMBL100512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p7.sdf