CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3213 (1118)

Formula C₁₇H₂₀N₂O₅S

MW 364.42

InChIKey MAEIEVLCKWDQJH-VFSNKAIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 4.8906

PSA 127.1

MR 94.6384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.26585

PM7_Total_Energy_ev -4383.45549

PM7_Electronic_Energy_ev -33783.43915

PM7_Dipole_Debye 7.36175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 361.52

PM7_COSMO_Volue_cubic_ang 412.4

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.154099138506745

OPENEYE_Name 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid

SMILES c1ccc(cc1)Oc2c(cc(cc2S(=O)(=O)N)C(=O)O)NCCCC

Canonical_SMILES CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O

InChI 1/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/f/h20H,18H2

InChI_3D 1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,17,6,7,8,10,9,12,11,13,18,19,20,23,21,22,24,25/E:(5,6)(7,8)(20,21)(22,23)/F:14,15,16,1,2,3,4,5,17,6,7,8,10,9,12,11,13,18,19,23,20,21,22,24,25/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;s8;;s14;s15;s16;;s9s17;d13;;;s13;s10s11;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,4.6302,0;-2.3875,6.1354,0;-3.2565,5.6302,0;-2.3846,4.1302,0;0,2.0104,0;-1.5155,4.6354,0;-1.5126,5.6405,0;-4.1247,6.1264,0;-5.8442,1.125,0;-4.9789,1.6263,0;-4.1136,2.1276,0;-3.2484,2.6289,0;.2165,6.6456,0;-2.3831,3.1302,0;-4.1291,7.1264,0;-1.1506,7.0076,0;-.1455,5.2785,0;-4.9886,5.6226,0;0,3.7604,0;-.648,6.1431,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,4.3789,0;-2.3904,6.6354,0;-6.0948,1.5577,0;-6.2768,.8744,0;-5.5935,.6924,0;-4.7283,1.1937,0;-5.2296,2.059,0;-3.863,1.695,0;-4.3643,2.5603,0;-2.9977,2.1963,0;-3.499,3.0616,0;.215,7.1456,0;.6503,6.3969,0;-1.9497,2.8809,0;-5.4227,5.8707,0;

Duplicates ChEBI3213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.sdf

Formula	C₁₇H₂₀N₂O₅S
MW	364.42
InChIKey	MAEIEVLCKWDQJH-VFSNKAIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	4.8906
PSA	127.1
MR	94.6384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.26585
PM7_Total_Energy_ev	-4383.45549
PM7_Electronic_Energy_ev	-33783.43915
PM7_Dipole_Debye	7.36175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	361.52
PM7_COSMO_Volue_cubic_ang	412.4
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.154099138506745
OPENEYE_Name	3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid
SMILES	c1ccc(cc1)Oc2c(cc(cc2S(=O)(=O)N)C(=O)O)NCCCC
Canonical_SMILES	CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O
InChI	1/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/f/h20H,18H2
InChI_3D	1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,17,6,7,8,10,9,12,11,13,18,19,20,23,21,22,24,25/E:(5,6)(7,8)(20,21)(22,23)/F:14,15,16,1,2,3,4,5,17,6,7,8,10,9,12,11,13,18,19,23,20,21,22,24,25/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;s8;;s14;s15;s16;;s9s17;d13;;;s13;s10s11;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,4.6302,0;-2.3875,6.1354,0;-3.2565,5.6302,0;-2.3846,4.1302,0;0,2.0104,0;-1.5155,4.6354,0;-1.5126,5.6405,0;-4.1247,6.1264,0;-5.8442,1.125,0;-4.9789,1.6263,0;-4.1136,2.1276,0;-3.2484,2.6289,0;.2165,6.6456,0;-2.3831,3.1302,0;-4.1291,7.1264,0;-1.1506,7.0076,0;-.1455,5.2785,0;-4.9886,5.6226,0;0,3.7604,0;-.648,6.1431,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,4.3789,0;-2.3904,6.6354,0;-6.0948,1.5577,0;-6.2768,.8744,0;-5.5935,.6924,0;-4.7283,1.1937,0;-5.2296,2.059,0;-3.863,1.695,0;-4.3643,2.5603,0;-2.9977,2.1963,0;-3.499,3.0616,0;.215,7.1456,0;.6503,6.3969,0;-1.9497,2.8809,0;-5.4227,5.8707,0;
Duplicates	ChEBI3213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3213.sdf