CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105368_s0_p7 (5567)

Formula C₁₅H₁₈NO₂S

MW 276.37

InChIKey VDEGSCDQEWFPSL-HKCOAUPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.973

PSA 58.98

MR 82.7367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.89582

PM7_Total_Energy_ev -3032.37177

PM7_Electronic_Energy_ev -21828.90619

PM7_Dipole_Debye 8.384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.371

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 294.09

PM7_COSMO_Volue_cubic_ang 330.3

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.371

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -7.7065

PM7_Electronigativity_ev 7.7065

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 8.103444160185564

OPENEYE_Name ethyl (2~{S},3~{S})-2-methyl-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxylate

SMILES c1ccc2c(c1)c3c(s2)C[NH+](C(C3)C(=O)OCC)C

Canonical_SMILES CCOC(=O)[C@@H]1Cc2c(C[N@@H+]1C)sc1c2cccc1

InChI 1/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/p+1/fC15H18NO2S/h16H/q+1

InChI_3D 1S/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,10,11,5,6,12,7,8,9,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;;s13;s11s12s14;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.6119,-1.1342,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.9564,-2.3604,0;6.0334,1.3433,0;6.9674,-2.2125,0;4.9434,-.0258,0;6.2345,-.3516,0;5.9783,-2.0646,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;7.8824,-2.8549,0;8.0303,-1.8659,0;8.4509,-2.4343,0;5.6423,1.6547,0;6.4246,1.0318,0;6.3449,1.7344,0;7.0413,-1.718,0;6.8934,-2.707,0;5.3829,-.2643,0;

Duplicates CHEMBL105368_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.sdf

Formula	C₁₅H₁₈NO₂S
MW	276.37
InChIKey	VDEGSCDQEWFPSL-HKCOAUPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.973
PSA	58.98
MR	82.7367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.89582
PM7_Total_Energy_ev	-3032.37177
PM7_Electronic_Energy_ev	-21828.90619
PM7_Dipole_Debye	8.384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.371
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	294.09
PM7_COSMO_Volue_cubic_ang	330.3
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.371
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-7.7065
PM7_Electronigativity_ev	7.7065
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	8.103444160185564
OPENEYE_Name	ethyl (2~{S},3~{S})-2-methyl-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)C[NH+](C(C3)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@@H]1Cc2c(C[N@@H+]1C)sc1c2cccc1
InChI	1/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/p+1/fC15H18NO2S/h16H/q+1
InChI_3D	1S/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,10,11,5,6,12,7,8,9,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;;s13;s11s12s14;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.6119,-1.1342,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.9564,-2.3604,0;6.0334,1.3433,0;6.9674,-2.2125,0;4.9434,-.0258,0;6.2345,-.3516,0;5.9783,-2.0646,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;7.8824,-2.8549,0;8.0303,-1.8659,0;8.4509,-2.4343,0;5.6423,1.6547,0;6.4246,1.0318,0;6.3449,1.7344,0;7.0413,-1.718,0;6.8934,-2.707,0;5.3829,-.2643,0;
Duplicates	CHEMBL105368_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p7.sdf