CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13025_p0 (10787)

Formula C₁₅H₂₄N₂O₄S

MW 328.43

InChIKey JTVPZMFULRWINT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.642

PSA 84.09

MR 85.9552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.47235

PM7_Total_Energy_ev -3896.66959

PM7_Electronic_Energy_ev -28551.27053

PM7_Dipole_Debye 7.40753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 361.13

PM7_COSMO_Volue_cubic_ang 401.18

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.8279079967487806

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonyl-benzamide

SMILES c1cc(cc(c1OC)C(=O)NCCN(CC)CC)S(=O)(=O)C

Canonical_SMILES CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC

InChI 1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)

AuxInfo 1/1/N:8,9,10,11,12,13,2,1,14,15,3,6,4,5,7,16,17,18,19,20,21,22/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:46nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s8;s9;;s14;s7s14;s12s13s15;d7;;;s5s10;s6s11d19d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;-1,3.0104,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;0,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2298,-.4508,0;3.2492,.619,0;

Duplicates DB13025_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.sdf

Formula	C₁₅H₂₄N₂O₄S
MW	328.43
InChIKey	JTVPZMFULRWINT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.642
PSA	84.09
MR	85.9552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.47235
PM7_Total_Energy_ev	-3896.66959
PM7_Electronic_Energy_ev	-28551.27053
PM7_Dipole_Debye	7.40753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	361.13
PM7_COSMO_Volue_cubic_ang	401.18
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.8279079967487806
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonyl-benzamide
SMILES	c1cc(cc(c1OC)C(=O)NCCN(CC)CC)S(=O)(=O)C
Canonical_SMILES	CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC
InChI	1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
AuxInfo	1/1/N:8,9,10,11,12,13,2,1,14,15,3,6,4,5,7,16,17,18,19,20,21,22/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:46nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s8;s9;;s14;s7s14;s12s13s15;d7;;;s5s10;s6s11d19d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;-1,3.0104,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;0,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2298,-.4508,0;3.2492,.619,0;
Duplicates	DB13025_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13025_p0.sdf