CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193578 (2536089)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey BVRTWIZPFHPFAP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.686

PSA 83.65

MR 99.7009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.05925

PM7_Total_Energy_ev -4011.45082

PM7_Electronic_Energy_ev -28915.00849

PM7_Dipole_Debye 7.40522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 371.81

PM7_COSMO_Volue_cubic_ang 405.78

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.32176004577823

OPENEYE_Name ~{N}-[3-(methanesulfonamidomethyl)phenyl]naphthalene-2-carboxamide

SMILES c1ccc2cc(ccc2c1)C(=O)Nc3cccc(c3)CNS(=O)(=O)C

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)Nc1cccc(c1)CNS(=O)(=O)C

InChI 1/C19H18N2O3S/c1-25(23,24)20-13-14-5-4-8-18(11-14)21-19(22)17-10-9-15-6-2-3-7-16(15)12-17/h2-12,20H,13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H18N2O3S/c1-25(23,24)20-13-14-5-4-8-18(11-14)21-19(22)17-10-9-15-6-2-3-7-16(15)12-17/h2-12,20H,13H2,1H3,(H,21,22)

AuxInfo 1/1/N:18,1,2,3,8,4,5,9,6,7,11,10,19,15,12,13,14,16,17,21,20,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;s14;;s15;s16s17;s19;d17;;;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s21;/rC:;0,1.0057,0;6.949,3.014,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.9458,4.014,0;6.0786,2.5112,0;2.6012,1.5124,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0811,4.5163,0;5.205,3.0084,0;4.3394,1.5081,0;7.8167,7.5143,0;6.0822,5.5163,0;4.3391,2.5081,0;6.0834,6.5163,0;5.2056,1.0084,0;6.4511,7.8819,0;7.449,6.1487,0;6.95,7.0153,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3824,2.7648,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3787,4.2642,0;6.0802,2.0112,0;2.5999,2.0124,0;4.7783,4.2647,0;8.0661,7.081,0;7.5672,7.9476,0;8.25,7.7638,0;6.5822,5.5157,0;5.5822,5.5169,0;3.906,2.758,0;5.6507,6.7668,0;

Duplicates CHEMBL5193578

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	BVRTWIZPFHPFAP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.686
PSA	83.65
MR	99.7009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.05925
PM7_Total_Energy_ev	-4011.45082
PM7_Electronic_Energy_ev	-28915.00849
PM7_Dipole_Debye	7.40522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	371.81
PM7_COSMO_Volue_cubic_ang	405.78
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.32176004577823
OPENEYE_Name	~{N}-[3-(methanesulfonamidomethyl)phenyl]naphthalene-2-carboxamide
SMILES	c1ccc2cc(ccc2c1)C(=O)Nc3cccc(c3)CNS(=O)(=O)C
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)Nc1cccc(c1)CNS(=O)(=O)C
InChI	1/C19H18N2O3S/c1-25(23,24)20-13-14-5-4-8-18(11-14)21-19(22)17-10-9-15-6-2-3-7-16(15)12-17/h2-12,20H,13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H18N2O3S/c1-25(23,24)20-13-14-5-4-8-18(11-14)21-19(22)17-10-9-15-6-2-3-7-16(15)12-17/h2-12,20H,13H2,1H3,(H,21,22)
AuxInfo	1/1/N:18,1,2,3,8,4,5,9,6,7,11,10,19,15,12,13,14,16,17,21,20,22,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4s6;d5s10s12;s7d10;s8d11;d9s11;s14;;s15;s16s17;s19;d17;;;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s21;/rC:;0,1.0057,0;6.949,3.014,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.9458,4.014,0;6.0786,2.5112,0;2.6012,1.5124,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0811,4.5163,0;5.205,3.0084,0;4.3394,1.5081,0;7.8167,7.5143,0;6.0822,5.5163,0;4.3391,2.5081,0;6.0834,6.5163,0;5.2056,1.0084,0;6.4511,7.8819,0;7.449,6.1487,0;6.95,7.0153,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3824,2.7648,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3787,4.2642,0;6.0802,2.0112,0;2.5999,2.0124,0;4.7783,4.2647,0;8.0661,7.081,0;7.5672,7.9476,0;8.25,7.7638,0;6.5822,5.5157,0;5.5822,5.5169,0;3.906,2.758,0;5.6507,6.7668,0;
Duplicates	CHEMBL5193578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193578.sdf