CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190672_p0 (104604)

Formula C₂₂H₂₅N₃O₂S

MW 395.52

InChIKey IGRNESHZQFKXFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.1305

PSA 61.89

MR 119.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.86771

PM7_Total_Energy_ev -4364.08665

PM7_Electronic_Energy_ev -37917.82771

PM7_Dipole_Debye 7.30947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 395.89

PM7_COSMO_Volue_cubic_ang 478.84

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 3.6315522743425728

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

SMILES c1ccc(cc1)CCN2CCCN(CC2)S(=O)(=O)c3cccc4c3nccc4

Canonical_SMILES O=S(=O)(c1cccc2c1nccc2)N1CCCN(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

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

AuxInfo 1/0/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)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7984,10.9881,0;-.8011,10.9144,0;-2.3657,10.1645,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.3667,10.0079,0;-1.9313,9.2581,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;-.9295,9.1752,0;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;-.4973,8.2734,0;-.0651,7.3716,0;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;-2.0145,11.439,0;-.5193,11.3274,0;-2.8642,10.2035,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;.132,9.9711,0;-2.2149,8.8463,0;-.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;-.0464,8.4895,0;-.9482,8.0573,0;.3858,7.5877,0;-.516,7.1555,0;

Duplicates ChEBI190672_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.sdf

Formula	C₂₂H₂₅N₃O₂S
MW	395.52
InChIKey	IGRNESHZQFKXFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.1305
PSA	61.89
MR	119.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.86771
PM7_Total_Energy_ev	-4364.08665
PM7_Electronic_Energy_ev	-37917.82771
PM7_Dipole_Debye	7.30947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	395.89
PM7_COSMO_Volue_cubic_ang	478.84
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	3.6315522743425728
OPENEYE_Name	8-[[(1~{S},4~{S})-4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]quinoline
SMILES	c1ccc(cc1)CCN2CCCN(CC2)S(=O)(=O)c3cccc4c3nccc4
Canonical_SMILES	O=S(=O)(c1cccc2c1nccc2)N1CCCN(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
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
AuxInfo	1/0/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)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7984,10.9881,0;-.8011,10.9144,0;-2.3657,10.1645,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.3667,10.0079,0;-1.9313,9.2581,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;-.9295,9.1752,0;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;-.4973,8.2734,0;-.0651,7.3716,0;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;-2.0145,11.439,0;-.5193,11.3274,0;-2.8642,10.2035,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;.132,9.9711,0;-2.2149,8.8463,0;-.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;-.0464,8.4895,0;-.9482,8.0573,0;.3858,7.5877,0;-.516,7.1555,0;
Duplicates	ChEBI190672_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190672_p0.sdf