CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177585 (93846)

Formula C₁₄H₂₀N₂O₂S

MW 280.38

InChIKey RQBNXPJPWKUTOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.6794

PSA 71.78

MR 80.1724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.48975

PM7_Total_Energy_ev -3129.39554

PM7_Electronic_Energy_ev -23311.03929

PM7_Dipole_Debye 7.50387

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 282.36

PM7_COSMO_Volue_cubic_ang 330.79

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.2574096495220757

OPENEYE_Name 4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)aniline

SMILES c1cc(ccc1N)S(=O)(=O)N2CC3CCC(C2)CC3

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)CC2

InChI 1/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2

InChI_3D 1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2/t11-,12+

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,11,12,13,14,5,6,16,15,17,18,19/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:19.6/rA:39nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;;s7s9s11;s8s10s12;s11s12;s5;;;s6s15d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;/rC:3.5209,-.8346,0;3.5046,.9003,0;2.5157,-.844,0;2.4995,.8909,0;4.0102,.0375,0;1.9999,.0187,0;-2.4852,.5367,0;-2.4781,-.5915,0;-.8742,.5363,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;-1.604,1.2537,0;-1.5837,-1.2921,0;;5.0102,.0469,0;1.0093,-.9906,0;.9906,1.0093,0;1,.0094,0;3.7755,-1.2649,0;3.7512,1.3353,0;2.271,-1.2801,0;2.2467,1.3223,0;-2.9718,.4218,0;-2.706,.9853,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.6274,.9711,0;-.3904,.4099,0;-.3855,-.464,0;-.6211,-1.0277,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;-1.7209,1.7398,0;-1.6904,-1.7806,0;5.2561,.4822,0;5.2642,-.3838,0;

Duplicates ChEBI177585

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.sdf

Formula	C₁₄H₂₀N₂O₂S
MW	280.38
InChIKey	RQBNXPJPWKUTOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.6794
PSA	71.78
MR	80.1724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.48975
PM7_Total_Energy_ev	-3129.39554
PM7_Electronic_Energy_ev	-23311.03929
PM7_Dipole_Debye	7.50387
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	282.36
PM7_COSMO_Volue_cubic_ang	330.79
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.2574096495220757
OPENEYE_Name	4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)aniline
SMILES	c1cc(ccc1N)S(=O)(=O)N2CC3CCC(C2)CC3
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)CC2
InChI	1/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2
InChI_3D	1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2/t11-,12+
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,11,12,13,14,5,6,16,15,17,18,19/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:19.6/rA:39nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;;s7s9s11;s8s10s12;s11s12;s5;;;s6s15d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;/rC:3.5209,-.8346,0;3.5046,.9003,0;2.5157,-.844,0;2.4995,.8909,0;4.0102,.0375,0;1.9999,.0187,0;-2.4852,.5367,0;-2.4781,-.5915,0;-.8742,.5363,0;-.8685,-.5932,0;-.4973,1.0167,0;-.4794,-1.0284,0;-1.604,1.2537,0;-1.5837,-1.2921,0;;5.0102,.0469,0;1.0093,-.9906,0;.9906,1.0093,0;1,.0094,0;3.7755,-1.2649,0;3.7512,1.3353,0;2.271,-1.2801,0;2.2467,1.3223,0;-2.9718,.4218,0;-2.706,.9853,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.6274,.9711,0;-.3904,.4099,0;-.3855,-.464,0;-.6211,-1.0277,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;-1.7209,1.7398,0;-1.6904,-1.7806,0;5.2561,.4822,0;5.2642,-.3838,0;
Duplicates	ChEBI177585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177585.sdf