CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12354 (10108)

Formula C₂₁H₂₃NO₃S

MW 369.48

InChIKey AXMZZGKKZDJGAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.5802

PSA 62.83

MR 108.804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.93674

PM7_Total_Energy_ev -4138.44235

PM7_Electronic_Energy_ev -33363.38351

PM7_Dipole_Debye 2.69149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 382.73

PM7_COSMO_Volue_cubic_ang 441.79

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.23750905752754

OPENEYE_Name 3-(4-methylsulfonylphenyl)-1-propyl-4-(p-tolyl)-2~{H}-pyrrol-5-one

SMILES c1cc(ccc1C2=C(CN(C2=O)CCC)c3ccc(cc3)S(=O)(=O)C)C

Canonical_SMILES CCCN1CC(=C(C1=O)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)C

InChI 1/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

InChI_3D 1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

AuxInfo 1/0/N:18,17,19,20,5,6,1,2,3,4,7,8,21,16,11,10,9,12,14,13,15,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s11;;;s18;s20;s15s16s21;d15;;;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;1.6179,-2.3289,0;3.0228,-1.3108,0;-.7726,-2.5336,0;-2.1749,-1.512,0;2.2078,-3.1429,0;3.6126,-2.1247,0;-.5888,-.8082,0;2.0284,-1.417,0;-1.7727,-2.4331,0;3.2081,-3.0449,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3615,-3.2414,0;.4962,4.5426,0;4.3818,-4.6643,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.9852,-4.4414,0;4.6047,-3.2678,0;3.7949,-3.8546,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.1205,-2.3799,0;3.226,-.854,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;2.0025,-3.5988,0;4.1098,-2.0716,0;1.5638,1.3845,0;1.7697,.7476,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.6559,-3.6455,0;-.0038,4.5418,0;.9962,4.5434,0;.4954,5.0426,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB12354

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.sdf

Formula	C₂₁H₂₃NO₃S
MW	369.48
InChIKey	AXMZZGKKZDJGAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.5802
PSA	62.83
MR	108.804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.93674
PM7_Total_Energy_ev	-4138.44235
PM7_Electronic_Energy_ev	-33363.38351
PM7_Dipole_Debye	2.69149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	382.73
PM7_COSMO_Volue_cubic_ang	441.79
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.23750905752754
OPENEYE_Name	3-(4-methylsulfonylphenyl)-1-propyl-4-(p-tolyl)-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1C2=C(CN(C2=O)CCC)c3ccc(cc3)S(=O)(=O)C)C
Canonical_SMILES	CCCN1CC(=C(C1=O)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)C
InChI	1/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
InChI_3D	1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
AuxInfo	1/0/N:18,17,19,20,5,6,1,2,3,4,7,8,21,16,11,10,9,12,14,13,15,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s11;;;s18;s20;s15s16s21;d15;;;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;1.6179,-2.3289,0;3.0228,-1.3108,0;-.7726,-2.5336,0;-2.1749,-1.512,0;2.2078,-3.1429,0;3.6126,-2.1247,0;-.5888,-.8082,0;2.0284,-1.417,0;-1.7727,-2.4331,0;3.2081,-3.0449,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3615,-3.2414,0;.4962,4.5426,0;4.3818,-4.6643,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.9852,-4.4414,0;4.6047,-3.2678,0;3.7949,-3.8546,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.1205,-2.3799,0;3.226,-.854,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;2.0025,-3.5988,0;4.1098,-2.0716,0;1.5638,1.3845,0;1.7697,.7476,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.6559,-3.6455,0;-.0038,4.5418,0;.9962,4.5434,0;.4954,5.0426,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB12354
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12354.sdf