CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190672_p7 (104605)

Formula C₂₂H₂₆N₃O₂S

MW 396.53

InChIKey IGRNESHZQFKXFU-DTTAZZLMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.3447

PSA 63.09

MR 120.637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.50372

PM7_Total_Energy_ev -4371.72603

PM7_Electronic_Energy_ev -38579.71285

PM7_Dipole_Debye 9.5886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.126

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 393.59

PM7_COSMO_Volue_cubic_ang 479.26

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 12.126

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -8.0385

PM7_Electronigativity_ev 8.0385

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 7.9042791743119265

OPENEYE_Name 8-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline

SMILES c1ccc(cc1)CC[NH+]2CCCN(CC2)S(=O)(=O)c3cccc4c3nccc4

Canonical_SMILES O=S(=O)(c1cccc2c1nccc2)N1CCC[N@@H+](CC1)CCc1ccccc1

InChI 1/C22H25N3O2S/c26-28(27,21-11-4-9-20-10-5-13-23-22(20)21)25-15-6-14-24(17-18-25)16-12-19-7-2-1-3-8-19/h1-5,7-11,13H,6,12,14-18H2/p+1/fC22H26N3O2S/h24H/q+1

InChI_3D 1S/C22H25N3O2S/c26-28(27,21-11-4-9-20-10-5-13-23-22(20)21)25-15-6-14-24(17-18-25)16-12-19-7-2-1-3-8-19/h1-5,7-11,13H,6,12,14-18H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,16,8,9,6,7,10,21,11,17,18,22,19,20,13,12,15,14,23,24,25,26,27,28/E:(2,3)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6s7;d8s9;d12;d10s14;;s16;s16;;s19;s13;s21;d11s14;s17s19s22;s18s20;;;s15s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-4.8192,8.9767,0;-3.9938,9.5412,0;-4.7488,7.9791,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-3.0888,9.1038,0;-3.8438,7.5417,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;-3.0092,8.1018,0;1.7414,1.0089,0;.8707,1.5185,0;1.995,5.6797,0;1.3671,6.4667,0;1.7758,4.7008,0;-.2612,5.683,0;-.0369,4.702,0;-2.1088,7.6666,0;-1.2085,7.2314,0;2.6125,1.5125,0;.3671,6.4698,0;.8707,4.2685,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-5.2694,9.1943,0;-4.0312,10.0398,0;-5.1628,7.6987,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.6761,9.3861,0;-3.8086,7.0429,0;-.4338,1.2576,0;3.9191,1.2491,0;2.3062,6.071,0;2.4461,5.464,0;1.2568,6.9544,0;1.8178,6.6833,0;2.2758,4.7016,0;1.8867,4.2133,0;-.7117,5.466,0;-.5728,6.074,0;-.1471,4.2143,0;-.5369,4.7013,0;-1.8913,8.1168,0;-2.3264,7.2164,0;-.9909,7.6816,0;-1.4261,6.7812,0;.4795,6.957,0;

Duplicates ChEBI190672_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.sdf

Formula	C₂₂H₂₆N₃O₂S
MW	396.53
InChIKey	IGRNESHZQFKXFU-DTTAZZLMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.3447
PSA	63.09
MR	120.637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.50372
PM7_Total_Energy_ev	-4371.72603
PM7_Electronic_Energy_ev	-38579.71285
PM7_Dipole_Debye	9.5886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.126
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	393.59
PM7_COSMO_Volue_cubic_ang	479.26
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	12.126
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-8.0385
PM7_Electronigativity_ev	8.0385
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	7.9042791743119265
OPENEYE_Name	8-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline
SMILES	c1ccc(cc1)CC[NH+]2CCCN(CC2)S(=O)(=O)c3cccc4c3nccc4
Canonical_SMILES	O=S(=O)(c1cccc2c1nccc2)N1CCC[N@@H+](CC1)CCc1ccccc1
InChI	1/C22H25N3O2S/c26-28(27,21-11-4-9-20-10-5-13-23-22(20)21)25-15-6-14-24(17-18-25)16-12-19-7-2-1-3-8-19/h1-5,7-11,13H,6,12,14-18H2/p+1/fC22H26N3O2S/h24H/q+1
InChI_3D	1S/C22H25N3O2S/c26-28(27,21-11-4-9-20-10-5-13-23-22(20)21)25-15-6-14-24(17-18-25)16-12-19-7-2-1-3-8-19/h1-5,7-11,13H,6,12,14-18H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,16,8,9,6,7,10,21,11,17,18,22,19,20,13,12,15,14,23,24,25,26,27,28/E:(2,3)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6s7;d8s9;d12;d10s14;;s16;s16;;s19;s13;s21;d11s14;s17s19s22;s18s20;;;s15s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-4.8192,8.9767,0;-3.9938,9.5412,0;-4.7488,7.9791,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-3.0888,9.1038,0;-3.8438,7.5417,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;-3.0092,8.1018,0;1.7414,1.0089,0;.8707,1.5185,0;1.995,5.6797,0;1.3671,6.4667,0;1.7758,4.7008,0;-.2612,5.683,0;-.0369,4.702,0;-2.1088,7.6666,0;-1.2085,7.2314,0;2.6125,1.5125,0;.3671,6.4698,0;.8707,4.2685,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-5.2694,9.1943,0;-4.0312,10.0398,0;-5.1628,7.6987,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-2.6761,9.3861,0;-3.8086,7.0429,0;-.4338,1.2576,0;3.9191,1.2491,0;2.3062,6.071,0;2.4461,5.464,0;1.2568,6.9544,0;1.8178,6.6833,0;2.2758,4.7016,0;1.8867,4.2133,0;-.7117,5.466,0;-.5728,6.074,0;-.1471,4.2143,0;-.5369,4.7013,0;-1.8913,8.1168,0;-2.3264,7.2164,0;-.9909,7.6816,0;-1.4261,6.7812,0;.4795,6.957,0;
Duplicates	ChEBI190672_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p7.sdf