CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192646_p0 (106212)

Formula C₁₉H₂₂N₄O₃S

MW 386.47

InChIKey YDCGBDSTHLYBLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.1185

PSA 87.92

MR 109.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.94608

PM7_Total_Energy_ev -4433.78721

PM7_Electronic_Energy_ev -35697.0889

PM7_Dipole_Debye 4.96594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -2.34

PM7_COSMO_Area_square_ang 382.07

PM7_COSMO_Volue_cubic_ang 447.67

PM7_Electron_Affinity_ev 2.34

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -5.558

PM7_Electronigativity_ev 5.558

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 4.799776880049721

OPENEYE_Name 4-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzoxadiazole

SMILES c1ccc(cc1)CCN2CCCN(CC2)S(=O)(=O)c3cccc4c3non4

Canonical_SMILES O=S(=O)(c1cccc2c1non2)N1CCCN(CC1)CCc1ccccc1

InChI 1/C19H22N4O3S/c24-27(25,18-9-4-8-17-19(18)21-26-20-17)23-12-5-11-22(14-15-23)13-10-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2

InChI_3D 1S/C19H22N4O3S/c24-27(25,18-9-4-8-17-19(18)21-26-20-17)23-12-5-11-22(14-15-23)13-10-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2

AuxInfo 1/0/N:1,2,3,4,13,5,6,7,8,18,14,15,19,16,17,9,10,12,11,20,21,22,23,24,25,26,27/E:(2,3)(6,7)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;s10;d8s11;;s13;s13;;s16;s9;s18;d10;d11;s14s16s19;s15s17;;;s20s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.5318,-10.9748,0;2.5345,-10.9005,0;4.0995,-10.1515,0;;2.1006,-9.9938,0;3.6656,-9.2448,0;.868,.5079,0;0,-1.0058,0;2.6639,-9.1614,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-.2587,-5.6642,0;.3688,-6.4517,0;-.0389,-4.6855,0;1.9975,-5.6688,0;1.7738,-4.6877,0;2.2322,-8.2594,0;1.8005,-7.3573,0;2.6938,.311,0;2.6938,-1.3184,0;1.3688,-6.4553,0;.8664,-4.2537,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.8674,-2.5037,0;3.7476,-11.4258,0;2.2525,-11.3134,0;4.598,-10.1908,0;-.4337,.2487,0;1.602,-9.9567,0;3.9495,-8.8332,0;.868,1.0079,0;-.4327,-1.2564,0;-.5701,-6.0554,0;-.7096,-5.4483,0;.4788,-6.9394,0;-.082,-6.6679,0;-.5389,-4.686,0;-.1495,-4.1979,0;2.4481,-5.4521,0;2.3089,-6.06,0;1.8842,-4.2001,0;2.2738,-4.6873,0;1.7812,-8.4752,0;2.6832,-8.0435,0;1.3495,-7.5732,0;2.2515,-7.1415,0;

Duplicates ChEBI192646_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.sdf

Formula	C₁₉H₂₂N₄O₃S
MW	386.47
InChIKey	YDCGBDSTHLYBLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.1185
PSA	87.92
MR	109.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.94608
PM7_Total_Energy_ev	-4433.78721
PM7_Electronic_Energy_ev	-35697.0889
PM7_Dipole_Debye	4.96594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-2.34
PM7_COSMO_Area_square_ang	382.07
PM7_COSMO_Volue_cubic_ang	447.67
PM7_Electron_Affinity_ev	2.34
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-5.558
PM7_Electronigativity_ev	5.558
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	4.799776880049721
OPENEYE_Name	4-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzoxadiazole
SMILES	c1ccc(cc1)CCN2CCCN(CC2)S(=O)(=O)c3cccc4c3non4
Canonical_SMILES	O=S(=O)(c1cccc2c1non2)N1CCCN(CC1)CCc1ccccc1
InChI	1/C19H22N4O3S/c24-27(25,18-9-4-8-17-19(18)21-26-20-17)23-12-5-11-22(14-15-23)13-10-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
InChI_3D	1S/C19H22N4O3S/c24-27(25,18-9-4-8-17-19(18)21-26-20-17)23-12-5-11-22(14-15-23)13-10-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
AuxInfo	1/0/N:1,2,3,4,13,5,6,7,8,18,14,15,19,16,17,9,10,12,11,20,21,22,23,24,25,26,27/E:(2,3)(6,7)(24,25)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;s10;d8s11;;s13;s13;;s16;s9;s18;d10;d11;s14s16s19;s15s17;;;s20s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.5318,-10.9748,0;2.5345,-10.9005,0;4.0995,-10.1515,0;;2.1006,-9.9938,0;3.6656,-9.2448,0;.868,.5079,0;0,-1.0058,0;2.6639,-9.1614,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-.2587,-5.6642,0;.3688,-6.4517,0;-.0389,-4.6855,0;1.9975,-5.6688,0;1.7738,-4.6877,0;2.2322,-8.2594,0;1.8005,-7.3573,0;2.6938,.311,0;2.6938,-1.3184,0;1.3688,-6.4553,0;.8664,-4.2537,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.8674,-2.5037,0;3.7476,-11.4258,0;2.2525,-11.3134,0;4.598,-10.1908,0;-.4337,.2487,0;1.602,-9.9567,0;3.9495,-8.8332,0;.868,1.0079,0;-.4327,-1.2564,0;-.5701,-6.0554,0;-.7096,-5.4483,0;.4788,-6.9394,0;-.082,-6.6679,0;-.5389,-4.686,0;-.1495,-4.1979,0;2.4481,-5.4521,0;2.3089,-6.06,0;1.8842,-4.2001,0;2.2738,-4.6873,0;1.7812,-8.4752,0;2.6832,-8.0435,0;1.3495,-7.5732,0;2.2515,-7.1415,0;
Duplicates	ChEBI192646_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p0.sdf