CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100280_p7 (300)

Formula C₂₀H₂₆N₃O₆S

MW 436.5

InChIKey WGMQZHYPIKBUML-QXUCNWAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

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 1.15

logP 3.0953

PSA 117.99

MR 114.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.17948

PM7_Total_Energy_ev -5305.52898

PM7_Electronic_Energy_ev -47504.96061

PM7_Dipole_Debye 17.41579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.827

PM7_LUMO_Energy_ev -4.193

PM7_COSMO_Area_square_ang 391.06

PM7_COSMO_Volue_cubic_ang 505.16

PM7_Electron_Affinity_ev 4.193

PM7_Ionization_Energy_ev 11.827

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -8.01

PM7_Electronigativity_ev 8.01

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 8.404519255960178

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholin-4-ium-4-ylmethyl)benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C[NH+]2CCOCC2)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+]1CCOCC1)C

InChI 1/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/p+1/fC20H26N3O6S/h21,23H/q+1

InChI_3D 1S/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/p+1

AuxInfo 1/1/N:18,19,1,3,2,4,5,6,7,14,15,16,17,20,9,11,12,8,10,13,22,23,21,24,28,25,26,29,27,30/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;s9;s14s15s20;s13;s10s18;d13;;;s16s17;s22;s11s19;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s28;s21;/rC:4.2648,-3.196,0;3.9274,-4.1374,0;3.6227,-2.4293,0;.1837,-7.4548,0;-1.4479,-6.8646,0;.5256,-6.5096,0;-1.1059,-5.9194,0;2.9378,-4.3139,0;2.6331,-2.6058,0;2.2857,-3.549,0;-.8013,-7.6276,0;-.1175,-5.737,0;2.6004,-5.2552,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.0815,-3.0915,0;-.4972,-9.3327,0;1.9911,-1.8392,0;.8675,-.4975,0;3.247,-6.0181,0;.5628,-3.8563,0;1.6165,-5.4337,0;1.1631,-5.1368,0;-.7177,-4.4565,0;.8675,1.5129,0;2.9096,-6.9595,0;-1.1415,-8.5679,0;.2227,-4.7967,0;4.757,-3.1082,0;4.2501,-4.5193,0;3.7935,-1.9594,0;.5053,-7.8377,0;-1.94,-6.9532,0;1.0181,-6.4232,0;-1.4292,-5.538,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4638,-3.4137,0;.3009,-2.7694,0;-.4036,-2.7092,0;-.1148,-9.0105,0;-.8795,-9.6549,0;-.175,-9.7151,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7389,-5.9289,0;3.2329,-7.3409,0;.5465,-.8808,0;

Duplicates CHEMBL100280_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.sdf

Formula	C₂₀H₂₆N₃O₆S
MW	436.5
InChIKey	WGMQZHYPIKBUML-QXUCNWAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
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	1.15
logP	3.0953
PSA	117.99
MR	114.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.17948
PM7_Total_Energy_ev	-5305.52898
PM7_Electronic_Energy_ev	-47504.96061
PM7_Dipole_Debye	17.41579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.827
PM7_LUMO_Energy_ev	-4.193
PM7_COSMO_Area_square_ang	391.06
PM7_COSMO_Volue_cubic_ang	505.16
PM7_Electron_Affinity_ev	4.193
PM7_Ionization_Energy_ev	11.827
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-8.01
PM7_Electronigativity_ev	8.01
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	8.404519255960178
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-(morpholin-4-ium-4-ylmethyl)benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C[NH+]2CCOCC2)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+]1CCOCC1)C
InChI	1/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/p+1/fC20H26N3O6S/h21,23H/q+1
InChI_3D	1S/C20H25N3O6S/c1-22(30(26,27)17-8-6-16(28-2)7-9-17)19-15(14-23-10-12-29-13-11-23)4-3-5-18(19)20(24)21-25/h3-9,25H,10-14H2,1-2H3,(H,21,24)/p+1
AuxInfo	1/1/N:18,19,1,3,2,4,5,6,7,14,15,16,17,20,9,11,12,8,10,13,22,23,21,24,28,25,26,29,27,30/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s14;s15;;;s9;s14s15s20;s13;s10s18;d13;;;s16s17;s22;s11s19;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s28;s21;/rC:4.2648,-3.196,0;3.9274,-4.1374,0;3.6227,-2.4293,0;.1837,-7.4548,0;-1.4479,-6.8646,0;.5256,-6.5096,0;-1.1059,-5.9194,0;2.9378,-4.3139,0;2.6331,-2.6058,0;2.2857,-3.549,0;-.8013,-7.6276,0;-.1175,-5.737,0;2.6004,-5.2552,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.0815,-3.0915,0;-.4972,-9.3327,0;1.9911,-1.8392,0;.8675,-.4975,0;3.247,-6.0181,0;.5628,-3.8563,0;1.6165,-5.4337,0;1.1631,-5.1368,0;-.7177,-4.4565,0;.8675,1.5129,0;2.9096,-6.9595,0;-1.1415,-8.5679,0;.2227,-4.7967,0;4.757,-3.1082,0;4.2501,-4.5193,0;3.7935,-1.9594,0;.5053,-7.8377,0;-1.94,-6.9532,0;1.0181,-6.4232,0;-1.4292,-5.538,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4638,-3.4137,0;.3009,-2.7694,0;-.4036,-2.7092,0;-.1148,-9.0105,0;-.8795,-9.6549,0;-.175,-9.7151,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7389,-5.9289,0;3.2329,-7.3409,0;.5465,-.8808,0;
Duplicates	CHEMBL100280_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100280_p7.sdf