CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192646_p7 (106213)

Formula C₁₉H₂₃N₄O₃S

MW 387.48

InChIKey YDCGBDSTHLYBLM-GVCXZFNENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.3327

PSA 89.12

MR 110.698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.96494

PM7_Total_Energy_ev -4441.33092

PM7_Electronic_Energy_ev -36314.56523

PM7_Dipole_Debye 9.63171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.343

PM7_LUMO_Energy_ev -4.57

PM7_COSMO_Area_square_ang 382.33

PM7_COSMO_Volue_cubic_ang 450.04

PM7_Electron_Affinity_ev 4.57

PM7_Ionization_Energy_ev 12.343

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -8.4565

PM7_Electronigativity_ev 8.4565

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 9.200101923324327

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

SMILES c1ccc(cc1)CC[NH+]2CCCN(CC2)S(=O)(=O)c3cccc4c3non4

Canonical_SMILES O=S(=O)(c1cccc2c1non2)N1CCC[N@@H+](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/p+1/fC19H23N4O3S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:6.5537,-8.9651,0;5.728,-9.5292,0;6.4839,-7.9675,0;;4.8232,-9.0912,0;5.5791,-7.5295,0;.868,.5079,0;0,-1.0058,0;4.7442,-8.0892,0;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;3.8441,-7.6535,0;2.944,-7.2178,0;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;7.0038,-9.1829,0;5.7651,-10.0278,0;6.898,-7.6873,0;-.4337,.2487,0;4.4103,-9.3733,0;5.5442,-7.0308,0;.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;3.6262,-8.1035,0;4.0619,-7.2034,0;2.7261,-7.6678,0;3.1618,-6.7677,0;1.2562,-6.9425,0;

Duplicates ChEBI192646_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.sdf

Formula	C₁₉H₂₃N₄O₃S
MW	387.48
InChIKey	YDCGBDSTHLYBLM-GVCXZFNENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.3327
PSA	89.12
MR	110.698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.96494
PM7_Total_Energy_ev	-4441.33092
PM7_Electronic_Energy_ev	-36314.56523
PM7_Dipole_Debye	9.63171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.343
PM7_LUMO_Energy_ev	-4.57
PM7_COSMO_Area_square_ang	382.33
PM7_COSMO_Volue_cubic_ang	450.04
PM7_Electron_Affinity_ev	4.57
PM7_Ionization_Energy_ev	12.343
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-8.4565
PM7_Electronigativity_ev	8.4565
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	9.200101923324327
OPENEYE_Name	4-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]-2,1,3-benzoxadiazole
SMILES	c1ccc(cc1)CC[NH+]2CCCN(CC2)S(=O)(=O)c3cccc4c3non4
Canonical_SMILES	O=S(=O)(c1cccc2c1non2)N1CCC[N@@H+](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/p+1/fC19H23N4O3S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:6.5537,-8.9651,0;5.728,-9.5292,0;6.4839,-7.9675,0;;4.8232,-9.0912,0;5.5791,-7.5295,0;.868,.5079,0;0,-1.0058,0;4.7442,-8.0892,0;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;3.8441,-7.6535,0;2.944,-7.2178,0;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;7.0038,-9.1829,0;5.7651,-10.0278,0;6.898,-7.6873,0;-.4337,.2487,0;4.4103,-9.3733,0;5.5442,-7.0308,0;.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;3.6262,-8.1035,0;4.0619,-7.2034,0;2.7261,-7.6678,0;3.1618,-6.7677,0;1.2562,-6.9425,0;
Duplicates	ChEBI192646_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192646_p7.sdf