CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192677 (106247)

Formula C₁₈H₂₁NO₃S

MW 331.43

InChIKey PGPOKSLHDCLRLU-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.7281

PSA 94.64

MR 93.9915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.10274

PM7_Total_Energy_ev -3744.42955

PM7_Electronic_Energy_ev -28554.27036

PM7_Dipole_Debye 4.44018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 337.96

PM7_COSMO_Volue_cubic_ang 394.9

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.7072057672233822

OPENEYE_Name 2-[1-[2-(benzothiophen-5-ylamino)-2-oxo-ethyl]cyclohexyl]acetic acid

SMILES c1cc2c(ccs2)cc1NC(=O)CC3(CCCCC3)CC(=O)O

Canonical_SMILES O=C(CC1(CCCCC1)CC(=O)O)Nc1ccc2c(c1)ccs2

InChI 1/C18H21NO3S/c20-16(11-18(12-17(21)22)7-2-1-3-8-18)19-14-4-5-15-13(10-14)6-9-23-15/h4-6,9-10H,1-3,7-8,11-12H2,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H21NO3S/c20-16(11-18(12-17(21)22)7-2-1-3-8-18)19-14-4-5-15-13(10-14)6-9-23-15/h4-6,9-10H,1-3,7-8,11-12H2,(H,19,20)(H,21,22)

AuxInfo 1/1/N:11,12,13,1,2,3,14,15,5,4,17,18,6,7,8,9,10,16,19,20,21,22,23/E:(2,3)(7,8)(21,22)/F:11,12,13,1,2,3,14,15,5,4,17,18,6,7,8,9,10,16,19,20,22,21,23/E:(2,3)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;;s11;s11;s12;s13;s14s15;s9s16;s10s16;s7s9;d9;d10;s10;s5s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s22;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8639,-1.5013,0;-1.481,-4.9907,0;-5.2231,-2.5296,0;-4.5821,-1.762,0;-4.8843,-3.4704,0;-3.5923,-1.937,0;-3.8945,-3.6455,0;-3.2434,-2.8797,0;-1.7292,-2.0025,0;-2.1219,-4.2231,0;-.8653,-.5013,0;.0029,-2,0;-1.8254,-5.9295,0;-.4958,-4.8195,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.6565,-2.7789,0;-5.5447,-2.1467,0;-5.0155,-1.5126,0;-4.4113,-1.292,0;-4.885,-3.9704,0;-5.3769,-3.5561,0;-3.593,-1.437,0;-3.1002,-1.8485,0;-3.4626,-3.8974,0;-4.0666,-4.1149,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.5057,-4.5435,0;-1.7381,-3.9026,0;-1.2987,-.2519,0;-.1753,-5.2033,0;

Duplicates ChEBI192677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.sdf

Formula	C₁₈H₂₁NO₃S
MW	331.43
InChIKey	PGPOKSLHDCLRLU-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.7281
PSA	94.64
MR	93.9915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.10274
PM7_Total_Energy_ev	-3744.42955
PM7_Electronic_Energy_ev	-28554.27036
PM7_Dipole_Debye	4.44018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	337.96
PM7_COSMO_Volue_cubic_ang	394.9
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.7072057672233822
OPENEYE_Name	2-[1-[2-(benzothiophen-5-ylamino)-2-oxo-ethyl]cyclohexyl]acetic acid
SMILES	c1cc2c(ccs2)cc1NC(=O)CC3(CCCCC3)CC(=O)O
Canonical_SMILES	O=C(CC1(CCCCC1)CC(=O)O)Nc1ccc2c(c1)ccs2
InChI	1/C18H21NO3S/c20-16(11-18(12-17(21)22)7-2-1-3-8-18)19-14-4-5-15-13(10-14)6-9-23-15/h4-6,9-10H,1-3,7-8,11-12H2,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H21NO3S/c20-16(11-18(12-17(21)22)7-2-1-3-8-18)19-14-4-5-15-13(10-14)6-9-23-15/h4-6,9-10H,1-3,7-8,11-12H2,(H,19,20)(H,21,22)
AuxInfo	1/1/N:11,12,13,1,2,3,14,15,5,4,17,18,6,7,8,9,10,16,19,20,21,22,23/E:(2,3)(7,8)(21,22)/F:11,12,13,1,2,3,14,15,5,4,17,18,6,7,8,9,10,16,19,20,22,21,23/E:(2,3)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;;s11;s11;s12;s13;s14s15;s9s16;s10s16;s7s9;d9;d10;s10;s5s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s22;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8639,-1.5013,0;-1.481,-4.9907,0;-5.2231,-2.5296,0;-4.5821,-1.762,0;-4.8843,-3.4704,0;-3.5923,-1.937,0;-3.8945,-3.6455,0;-3.2434,-2.8797,0;-1.7292,-2.0025,0;-2.1219,-4.2231,0;-.8653,-.5013,0;.0029,-2,0;-1.8254,-5.9295,0;-.4958,-4.8195,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.6565,-2.7789,0;-5.5447,-2.1467,0;-5.0155,-1.5126,0;-4.4113,-1.292,0;-4.885,-3.9704,0;-5.3769,-3.5561,0;-3.593,-1.437,0;-3.1002,-1.8485,0;-3.4626,-3.8974,0;-4.0666,-4.1149,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.5057,-4.5435,0;-1.7381,-3.9026,0;-1.2987,-.2519,0;-.1753,-5.2033,0;
Duplicates	ChEBI192677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192677.sdf