CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100329_p7 (352)

Formula C₁₅H₂₃N₆O₅S₃

MW 463.56

InChIKey MLZAWUZXMPRAMY-IVZSOPQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.87

logP 1.9666

PSA 210.65

MR 109.202

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.36526

PM7_Total_Energy_ev -5269.52627

PM7_Electronic_Energy_ev -46697.06895

PM7_Dipole_Debye 14.15697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.898

PM7_LUMO_Energy_ev -4.614

PM7_COSMO_Area_square_ang 375.66

PM7_COSMO_Volue_cubic_ang 503.42

PM7_Electron_Affinity_ev 4.614

PM7_Ionization_Energy_ev 12.898

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -8.756

PM7_Electronigativity_ev 8.756

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 9.254893288266539

OPENEYE_Name diethyl-[2-[[3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoyl]amino]ethyl]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC

InChI 1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1/fC15H23N6O5S3/h17,20-21H,16H2/q+1

InChI_3D 1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:52nCCCCCCCCCCCCCCCNNNNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;s21;/rC:2.535,3.5612,0;1.7908,4.2293,0;2.3246,2.5783,0;.628,2.9414,0;.8384,3.9243,0;1.3701,2.2634,0;;-1.6198,0,0;.0972,4.5956,0;-4.421,4.8206,0;-4.5609,7.6455,0;-3.7497,5.5618,0;-3.8197,6.9743,0;-1.596,4.9605,0;-2.3372,5.6318,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-.8548,4.2893,0;-3.0785,6.303,0;.3079,5.5731,0;.1829,1.4948,0;2.1386,1.0763,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.0105,3.7158,0;1.8954,4.7182,0;2.6967,2.2443,0;.1518,2.789,0;-4.0504,4.4849,0;-4.7916,5.1562,0;-4.7566,4.45,0;-4.8966,7.2749,0;-4.2253,8.0161,0;-4.9316,7.9812,0;-4.1203,5.8974,0;-3.3791,5.2262,0;-3.4841,7.3449,0;-4.1553,6.6037,0;-1.2604,5.3312,0;-1.9316,4.5899,0;-2.6729,5.2612,0;-2.0016,6.0024,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;-.9601,3.8005,0;-2.7429,6.6737,0;

Duplicates CHEMBL100329_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.sdf

Formula	C₁₅H₂₃N₆O₅S₃
MW	463.56
InChIKey	MLZAWUZXMPRAMY-IVZSOPQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.87
logP	1.9666
PSA	210.65
MR	109.202
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.36526
PM7_Total_Energy_ev	-5269.52627
PM7_Electronic_Energy_ev	-46697.06895
PM7_Dipole_Debye	14.15697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.898
PM7_LUMO_Energy_ev	-4.614
PM7_COSMO_Area_square_ang	375.66
PM7_COSMO_Volue_cubic_ang	503.42
PM7_Electron_Affinity_ev	4.614
PM7_Ionization_Energy_ev	12.898
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-8.756
PM7_Electronigativity_ev	8.756
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	9.254893288266539
OPENEYE_Name	diethyl-[2-[[3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoyl]amino]ethyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)CC
InChI	1/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1/fC15H23N6O5S3/h17,20-21H,16H2/q+1
InChI_3D	1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)/p+1
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,4,5,6,9,7,8,18,20,16,17,19,21,22,25,26,23,24,27,29,28/E:(1,2)(3,4)(23,24)(25,26)/F:m/E:m/CRV:28.6,29.6/rA:52nCCCCCCCCCCCCCCCNNNNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s11;;s14;d7;d8s16;;s7;s9s14;s12s13s15;d9;;;;;s7s8;s6s19d23d24;s8s18d25d26;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s20;s21;/rC:2.535,3.5612,0;1.7908,4.2293,0;2.3246,2.5783,0;.628,2.9414,0;.8384,3.9243,0;1.3701,2.2634,0;;-1.6198,0,0;.0972,4.5956,0;-4.421,4.8206,0;-4.5609,7.6455,0;-3.7497,5.5618,0;-3.8197,6.9743,0;-1.596,4.9605,0;-2.3372,5.6318,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-.8548,4.2893,0;-3.0785,6.303,0;.3079,5.5731,0;.1829,1.4948,0;2.1386,1.0763,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.0105,3.7158,0;1.8954,4.7182,0;2.6967,2.2443,0;.1518,2.789,0;-4.0504,4.4849,0;-4.7916,5.1562,0;-4.7566,4.45,0;-4.8966,7.2749,0;-4.2253,8.0161,0;-4.9316,7.9812,0;-4.1203,5.8974,0;-3.3791,5.2262,0;-3.4841,7.3449,0;-4.1553,6.6037,0;-1.2604,5.3312,0;-1.9316,4.5899,0;-2.6729,5.2612,0;-2.0016,6.0024,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;-.9601,3.8005,0;-2.7429,6.6737,0;
Duplicates	CHEMBL100329_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100329_p7.sdf