CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9520 (4345)

Formula C₁₆H₁₈ClNO₂S

MW 323.84

InChIKey KDWQYMVPYJGPHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.1455

PSA 57.78

MR 89.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.57065

PM7_Total_Energy_ev -3428.40163

PM7_Electronic_Energy_ev -26448.95277

PM7_Dipole_Debye 5.71544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 300.45

PM7_COSMO_Volue_cubic_ang 390.37

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.4525674778761064

OPENEYE_Name 2-chloro-~{N}-(2,6-dimethylphenyl)-~{N}-[(3-methoxy-2-thienyl)methyl]acetamide

SMILES c1cc(c(c(c1)C)N(C(=O)CCl)Cc2c(ccs2)OC)C

Canonical_SMILES ClCC(=O)N(c1c(C)cccc1C)Cc1sccc1OC

InChI 1/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3

InChI_3D 1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,16,15,6,7,9,10,11,8,21,17,18,19,20/E:(1,2)(5,6)(11,12)/rA:39nCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;d9;;s6;s7;;s10;s11;s8s11s15;d11;s9s14;s5s10;s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:4.0033,5.2443,0;4.7474,4.5763,0;3.0509,4.9394,0;;-.3065,.9518,0;4.5371,3.5933,0;2.8405,3.9564,0;3.5825,3.2784,0;1.0015,0,0;1.3133,.9518,0;3.9585,.897,0;5.2812,2.9253,0;1.8881,3.6515,0;1.1805,-1.7228,0;2.2648,1.2595,0;3.7492,-.0809,0;3.2163,1.5672,0;4.91,1.2047,0;1.5883,-.8097,0;.5008,1.5426,0;3.5399,-1.0587,0;4.1079,5.7332,0;5.223,4.7308,0;2.6802,5.275,0;-.2944,-.4041,0;-.7821,1.1061,0;4.9473,2.5532,0;5.6152,3.2974,0;5.6533,2.5914,0;2.0405,3.1754,0;1.7357,4.1277,0;1.4119,3.4991,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;2.4186,.7837,0;2.1109,1.7352,0;3.2603,.0238,0;4.2381,-.1855,0;

Duplicates ChEBI9520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.sdf

Formula	C₁₆H₁₈ClNO₂S
MW	323.84
InChIKey	KDWQYMVPYJGPHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.1455
PSA	57.78
MR	89.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.57065
PM7_Total_Energy_ev	-3428.40163
PM7_Electronic_Energy_ev	-26448.95277
PM7_Dipole_Debye	5.71544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	300.45
PM7_COSMO_Volue_cubic_ang	390.37
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.4525674778761064
OPENEYE_Name	2-chloro-~{N}-(2,6-dimethylphenyl)-~{N}-[(3-methoxy-2-thienyl)methyl]acetamide
SMILES	c1cc(c(c(c1)C)N(C(=O)CCl)Cc2c(ccs2)OC)C
Canonical_SMILES	ClCC(=O)N(c1c(C)cccc1C)Cc1sccc1OC
InChI	1/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3
InChI_3D	1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,16,15,6,7,9,10,11,8,21,17,18,19,20/E:(1,2)(5,6)(11,12)/rA:39nCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;d9;;s6;s7;;s10;s11;s8s11s15;d11;s9s14;s5s10;s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:4.0033,5.2443,0;4.7474,4.5763,0;3.0509,4.9394,0;;-.3065,.9518,0;4.5371,3.5933,0;2.8405,3.9564,0;3.5825,3.2784,0;1.0015,0,0;1.3133,.9518,0;3.9585,.897,0;5.2812,2.9253,0;1.8881,3.6515,0;1.1805,-1.7228,0;2.2648,1.2595,0;3.7492,-.0809,0;3.2163,1.5672,0;4.91,1.2047,0;1.5883,-.8097,0;.5008,1.5426,0;3.5399,-1.0587,0;4.1079,5.7332,0;5.223,4.7308,0;2.6802,5.275,0;-.2944,-.4041,0;-.7821,1.1061,0;4.9473,2.5532,0;5.6152,3.2974,0;5.6533,2.5914,0;2.0405,3.1754,0;1.7357,4.1277,0;1.4119,3.4991,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;2.4186,.7837,0;2.1109,1.7352,0;3.2603,.0238,0;4.2381,-.1855,0;
Duplicates	ChEBI9520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9520.sdf