CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104365_t0 (4531)

Formula C₁₄H₂₀N₄O₂S

MW 308.4

InChIKey DKBPZELZTXZXGH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.2192

PSA 95.26

MR 81.8361

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.63123

PM7_Total_Energy_ev -3500.88705

PM7_Electronic_Energy_ev -24254.69202

PM7_Dipole_Debye 3.98065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 340.13

PM7_COSMO_Volue_cubic_ang 371.76

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 2.5257927836743628

OPENEYE_Name ~{N}-(benzylsulfamoyl)-4-(1~{H}-imidazol-4-yl)butan-1-amine

SMILES c1ccc(cc1)CNS(=O)(=O)NCCCCc2c[nH]cn2

Canonical_SMILES O=S(=O)(NCc1ccccc1)NCCCCc1c[nH]cn1

InChI 1/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,12,13,4,5,11,14,10,6,7,8,9,16,15,18,17,19,20,21/E:(2,3)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;s9;s11;s12;s13;d7s9;s6s7;s10;s14;;;s17s18d19d20;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-4.1883,-10.0626,0;-4.5965,-9.1497,0;-3.1942,-10.1713,0;-4.0046,-8.3372,0;-2.6023,-9.3589,0;;1.6196,0,0;-3.0045,-8.4377,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.4827,-10.4667,0;-5.0938,-9.0975,0;-2.9921,-10.6287,0;-4.2087,-7.8808,0;-2.1052,-9.4133,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL104365_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.sdf

Formula	C₁₄H₂₀N₄O₂S
MW	308.4
InChIKey	DKBPZELZTXZXGH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.2192
PSA	95.26
MR	81.8361
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.63123
PM7_Total_Energy_ev	-3500.88705
PM7_Electronic_Energy_ev	-24254.69202
PM7_Dipole_Debye	3.98065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	340.13
PM7_COSMO_Volue_cubic_ang	371.76
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	2.5257927836743628
OPENEYE_Name	~{N}-(benzylsulfamoyl)-4-(1~{H}-imidazol-4-yl)butan-1-amine
SMILES	c1ccc(cc1)CNS(=O)(=O)NCCCCc2c[nH]cn2
Canonical_SMILES	O=S(=O)(NCc1ccccc1)NCCCCc1c[nH]cn1
InChI	1/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,12,13,4,5,11,14,10,6,7,8,9,16,15,18,17,19,20,21/E:(2,3)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;s9;s11;s12;s13;d7s9;s6s7;s10;s14;;;s17s18d19d20;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-4.1883,-10.0626,0;-4.5965,-9.1497,0;-3.1942,-10.1713,0;-4.0046,-8.3372,0;-2.6023,-9.3589,0;;1.6196,0,0;-3.0045,-8.4377,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.4827,-10.4667,0;-5.0938,-9.0975,0;-2.9921,-10.6287,0;-4.2087,-7.8808,0;-2.1052,-9.4133,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL104365_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t0.sdf