CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183332 (98146)

Formula C₁₆H₂₄N₂O₃S

MW 324.44

InChIKey DRLPUPYMGRMQOX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.9179

PSA 74.86

MR 88.4387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.41495

PM7_Total_Energy_ev -3725.19579

PM7_Electronic_Energy_ev -28681.61727

PM7_Dipole_Debye 9.50263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 340.04

PM7_COSMO_Volue_cubic_ang 394.3

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.645197194144301

OPENEYE_Name ~{N}-[5-(dimethylsulfamoyl)-2-methyl-phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1C)NC(=O)C2CCCCC2)S(=O)(=O)N(C)C

Canonical_SMILES CN(S(=O)(=O)c1ccc(c(c1)NC(=O)C1CCCCC1)C)C

InChI 1/C16H24N2O3S/c1-12-9-10-14(22(20,21)18(2)3)11-15(12)17-16(19)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H24N2O3S/c1-12-9-10-14(22(20,21)18(2)3)11-15(12)17-16(19)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,17,19)

AuxInfo 1/1/N:14,15,16,8,9,10,11,12,1,2,3,4,13,6,5,7,17,18,19,20,21,22/E:(2,3)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:46nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;s7s11s12;s4;;;s5s7;s15s16;d7;;;s6s18d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;6.0935,-.0321,0;5.4525,.7355,0;5.7547,-.973,0;4.4627,.5605,0;4.7648,-1.148,0;4.1138,-.3822,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;1.7328,-.0038,0;0,4.0104,0;2.601,1.495,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5269,-.2814,0;6.4151,.3508,0;5.8859,.9849,0;5.2817,1.2054,0;5.7554,-1.473,0;6.2473,-1.0586,0;4.4634,1.0605,0;3.9706,.649,0;4.3329,-1.4,0;4.937,-1.6175,0;3.7934,-.766,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.7321,-.5038,0;

Duplicates ChEBI183332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.sdf

Formula	C₁₆H₂₄N₂O₃S
MW	324.44
InChIKey	DRLPUPYMGRMQOX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.9179
PSA	74.86
MR	88.4387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.41495
PM7_Total_Energy_ev	-3725.19579
PM7_Electronic_Energy_ev	-28681.61727
PM7_Dipole_Debye	9.50263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	340.04
PM7_COSMO_Volue_cubic_ang	394.3
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.645197194144301
OPENEYE_Name	~{N}-[5-(dimethylsulfamoyl)-2-methyl-phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1C)NC(=O)C2CCCCC2)S(=O)(=O)N(C)C
Canonical_SMILES	CN(S(=O)(=O)c1ccc(c(c1)NC(=O)C1CCCCC1)C)C
InChI	1/C16H24N2O3S/c1-12-9-10-14(22(20,21)18(2)3)11-15(12)17-16(19)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H24N2O3S/c1-12-9-10-14(22(20,21)18(2)3)11-15(12)17-16(19)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:14,15,16,8,9,10,11,12,1,2,3,4,13,6,5,7,17,18,19,20,21,22/E:(2,3)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:46nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;s9;s10;s7s11s12;s4;;;s5s7;s15s16;d7;;;s6s18d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;6.0935,-.0321,0;5.4525,.7355,0;5.7547,-.973,0;4.4627,.5605,0;4.7648,-1.148,0;4.1138,-.3822,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;1.7328,-.0038,0;0,4.0104,0;2.601,1.495,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5269,-.2814,0;6.4151,.3508,0;5.8859,.9849,0;5.2817,1.2054,0;5.7554,-1.473,0;6.2473,-1.0586,0;4.4634,1.0605,0;3.9706,.649,0;4.3329,-1.4,0;4.937,-1.6175,0;3.7934,-.766,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.7321,-.5038,0;
Duplicates	ChEBI183332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183332.sdf