CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100950_p7 (1000)

Formula C₂₅H₃₀N₃O₅S

MW 484.59

InChIKey LYVGWVHFXOYMDJ-ZCIGPZBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.6343

PSA 108.76

MR 132.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.97009

PM7_Total_Energy_ev -5679.24828

PM7_Electronic_Energy_ev -57183.40954

PM7_Dipole_Debye 15.27229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.694

PM7_LUMO_Energy_ev -3.454

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 571.83

PM7_Electron_Affinity_ev 3.454

PM7_Ionization_Energy_ev 11.694

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 6.961829611650486

OPENEYE_Name [4-[[2-(hydroxycarbamoyl)-~{N}-(4-methoxyphenyl)sulfonyl-6-methyl-anilino]methyl]phenyl]methyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)C)N(Cc2ccc(cc2)C[NH+](C)C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)C[NH+](C)C

InChI 1/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/p+1/fC25H30N3O5S/h26-27H/q+1

InChI_3D 1S/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/p+1

AuxInfo 1/1/N:20,21,22,23,1,3,2,6,7,4,5,8,9,10,11,25,24,15,14,13,17,18,12,16,19,26,28,27,29,32,30,31,33,34/E:(2,3)(8,9)(10,11)(12,13)(14,15)(31,32)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;s6d7;d3;d12s15;s8d9;s10d11;s12;s15;;;;s13;s14;s19;s16s24;s21s22s25;d19;;;s26;s17s23;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3787,6.1354,0;-3.2462,4.6329,0;-3.2492,6.638,0;-4.1167,5.1355,0;3.476,4.7656,0;2.6085,6.2681,0;2.6055,4.263,0;1.738,5.7655,0;-.8675,1.5027,0;-2.3816,5.1354,0;-4.1226,6.1406,0;.8675,1.5027,0;0,2.0104,0;3.4731,5.7656,0;1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-5.3547,8.0066,0;-6.7207,7.6406,0;4.3391,7.2656,0;-.866,4.2604,0;-4.9887,6.6406,0;-2.5995,1.4976,0;0,3.7604,0;-5.8547,7.1406,0;-1.7379,3.0001,0;1.366,3.3944,0;.366,5.1264,0;-3.467,1.995,0;4.3391,6.2656,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9453,6.3848,0;-3.2454,4.1329,0;-3.2477,7.138,0;-4.549,4.8842,0;3.9094,4.5162,0;2.6092,6.7681,0;2.607,3.763,0;1.3057,6.0168,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.9217,7.7566,0;-5.7877,8.2566,0;-5.1047,8.4396,0;-6.4707,8.0736,0;-6.9707,7.2076,0;-7.1537,7.8906,0;3.8391,7.2656,0;4.8391,7.2656,0;4.3391,7.7656,0;-.616,4.6934,0;-1.116,3.8274,0;-4.7387,7.0736,0;-5.2387,6.2076,0;-2.5981,.9976,0;-3.8993,1.7438,0;-6.1047,6.7076,0;

Duplicates CHEMBL100950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.sdf

Formula	C₂₅H₃₀N₃O₅S
MW	484.59
InChIKey	LYVGWVHFXOYMDJ-ZCIGPZBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.6343
PSA	108.76
MR	132.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.97009
PM7_Total_Energy_ev	-5679.24828
PM7_Electronic_Energy_ev	-57183.40954
PM7_Dipole_Debye	15.27229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.694
PM7_LUMO_Energy_ev	-3.454
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	571.83
PM7_Electron_Affinity_ev	3.454
PM7_Ionization_Energy_ev	11.694
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	6.961829611650486
OPENEYE_Name	[4-[[2-(hydroxycarbamoyl)-~{N}-(4-methoxyphenyl)sulfonyl-6-methyl-anilino]methyl]phenyl]methyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)C)N(Cc2ccc(cc2)C[NH+](C)C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)C[NH+](C)C
InChI	1/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/p+1/fC25H30N3O5S/h26-27H/q+1
InChI_3D	1S/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/p+1
AuxInfo	1/1/N:20,21,22,23,1,3,2,6,7,4,5,8,9,10,11,25,24,15,14,13,17,18,12,16,19,26,28,27,29,32,30,31,33,34/E:(2,3)(8,9)(10,11)(12,13)(14,15)(31,32)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;s6d7;d3;d12s15;s8d9;s10d11;s12;s15;;;;s13;s14;s19;s16s24;s21s22s25;d19;;;s26;s17s23;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3787,6.1354,0;-3.2462,4.6329,0;-3.2492,6.638,0;-4.1167,5.1355,0;3.476,4.7656,0;2.6085,6.2681,0;2.6055,4.263,0;1.738,5.7655,0;-.8675,1.5027,0;-2.3816,5.1354,0;-4.1226,6.1406,0;.8675,1.5027,0;0,2.0104,0;3.4731,5.7656,0;1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-5.3547,8.0066,0;-6.7207,7.6406,0;4.3391,7.2656,0;-.866,4.2604,0;-4.9887,6.6406,0;-2.5995,1.4976,0;0,3.7604,0;-5.8547,7.1406,0;-1.7379,3.0001,0;1.366,3.3944,0;.366,5.1264,0;-3.467,1.995,0;4.3391,6.2656,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9453,6.3848,0;-3.2454,4.1329,0;-3.2477,7.138,0;-4.549,4.8842,0;3.9094,4.5162,0;2.6092,6.7681,0;2.607,3.763,0;1.3057,6.0168,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.9217,7.7566,0;-5.7877,8.2566,0;-5.1047,8.4396,0;-6.4707,8.0736,0;-6.9707,7.2076,0;-7.1537,7.8906,0;3.8391,7.2656,0;4.8391,7.2656,0;4.3391,7.7656,0;-.616,4.6934,0;-1.116,3.8274,0;-4.7387,7.0736,0;-5.2387,6.2076,0;-2.5981,.9976,0;-3.8993,1.7438,0;-6.1047,6.7076,0;
Duplicates	CHEMBL100950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p7.sdf