CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109323 (10008)

Formula C₁₄H₁₇NO₃S

MW 279.35

InChIKey MLZFYLVSMPJRJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.4118

PSA 63.78

MR 76.7857

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.97916

PM7_Total_Energy_ev -3197.18642

PM7_Electronic_Energy_ev -21618.63642

PM7_Dipole_Debye 5.41356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 294.7

PM7_COSMO_Volue_cubic_ang 329.62

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.628235731039875

OPENEYE_Name ~{N}-[2-(7-methoxy-1-naphthyl)ethyl]methanesulfonamide

SMILES c1cc2ccc(cc2c(c1)CCNS(=O)(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNS(=O)(=O)C)ccc2

InChI 1/C14H17NO3S/c1-18-13-7-6-11-4-3-5-12(14(11)10-13)8-9-15-19(2,16)17/h3-7,10,15H,8-9H2,1-2H3

InChI_3D 1S/C14H17NO3S/c1-18-13-7-6-11-4-3-5-12(14(11)10-13)8-9-15-19(2,16)17/h3-7,10,15H,8-9H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,4,3,5,13,14,6,7,9,10,8,15,16,17,18,19/E:(16,17)/CRV:19.6/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s13;s14;;;s10s11;s12s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;5.2056,1.0084,0;-.8642,5.5135,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;.5019,5.8795,0;-.4981,4.1475,0;4.3394,1.5081,0;.0019,5.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.1142,5.0805,0;-.6142,5.9465,0;-1.2972,5.7635,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;

Duplicates CHEMBL109323

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.sdf

Formula	C₁₄H₁₇NO₃S
MW	279.35
InChIKey	MLZFYLVSMPJRJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.4118
PSA	63.78
MR	76.7857
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.97916
PM7_Total_Energy_ev	-3197.18642
PM7_Electronic_Energy_ev	-21618.63642
PM7_Dipole_Debye	5.41356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	294.7
PM7_COSMO_Volue_cubic_ang	329.62
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.628235731039875
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]methanesulfonamide
SMILES	c1cc2ccc(cc2c(c1)CCNS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNS(=O)(=O)C)ccc2
InChI	1/C14H17NO3S/c1-18-13-7-6-11-4-3-5-12(14(11)10-13)8-9-15-19(2,16)17/h3-7,10,15H,8-9H2,1-2H3
InChI_3D	1S/C14H17NO3S/c1-18-13-7-6-11-4-3-5-12(14(11)10-13)8-9-15-19(2,16)17/h3-7,10,15H,8-9H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,4,3,5,13,14,6,7,9,10,8,15,16,17,18,19/E:(16,17)/CRV:19.6/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s13;s14;;;s10s11;s12s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;5.2056,1.0084,0;-.8642,5.5135,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;.5019,5.8795,0;-.4981,4.1475,0;4.3394,1.5081,0;.0019,5.0135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.1142,5.0805,0;-.6142,5.9465,0;-1.2972,5.7635,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,3.5135,0;1.3679,3.5135,0;1.3009,4.7635,0;
Duplicates	CHEMBL109323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109323.sdf