CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100512_p0 (527)

Formula C₂₁H₂₈N₄O₅S

MW 448.54

InChIKey YIIGCCOQJNYBNF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.7342

PSA 110.8

MR 124.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.49952

PM7_Total_Energy_ev -5352.60547

PM7_Electronic_Energy_ev -49157.00792

PM7_Dipole_Debye 8.40717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 414.23

PM7_COSMO_Volue_cubic_ang 529.83

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.6801155603655604

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

SMILES c1cc(c(c(c1)CN2CCN(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)CN1CCN(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)/f/h22H

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)

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:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0047,5.7627,0;.8585,6.2677,0;-.0046,4.7626,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;3.4714,4.7677,0;-.4384,6.0114,0;.8563,6.7677,0;-.4372,4.512,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;-.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;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;

Duplicates CHEMBL100512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.sdf

Formula	C₂₁H₂₈N₄O₅S
MW	448.54
InChIKey	YIIGCCOQJNYBNF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.7342
PSA	110.8
MR	124.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.49952
PM7_Total_Energy_ev	-5352.60547
PM7_Electronic_Energy_ev	-49157.00792
PM7_Dipole_Debye	8.40717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	414.23
PM7_COSMO_Volue_cubic_ang	529.83
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.6801155603655604
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)CN2CCN(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)CN1CCN(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)/f/h22H
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)
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:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0047,5.7627,0;.8585,6.2677,0;-.0046,4.7626,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;3.4714,4.7677,0;-.4384,6.0114,0;.8563,6.7677,0;-.4372,4.512,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;-.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;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;
Duplicates	CHEMBL100512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100512_p0.sdf