CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107841_s0_p7 (8388)

Formula C₁₅H₁₈NO₂S

MW 276.37

InChIKey XCMXDOUVSOWXRC-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 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.4118

PSA 71.15

MR 82.6424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.12128

PM7_Total_Energy_ev -3032.58645

PM7_Electronic_Energy_ev -20957.1313

PM7_Dipole_Debye 5.10811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.512

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 304.41

PM7_COSMO_Volue_cubic_ang 330.32

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 11.512

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -7.827

PM7_Electronigativity_ev 7.827

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 8.312337720488467

OPENEYE_Name propyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxylate

SMILES c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)OCCC

Canonical_SMILES CCCOC(=O)[C@@H]1[NH2+]Cc2c(C1)c1ccccc1s2

InChI 1/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/p+1/fC15H18NO2S/h16H/q+1

InChI_3D 1S/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,15,10,11,5,6,12,7,8,9,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s14;s11s12;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;9.9432,-.9061,0;8.9542,-.7583,0;7.9652,-.6104,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;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;10.0172,-.4116,0;9.8693,-1.4006,0;10.4377,-.9801,0;8.8803,-1.2528,0;9.0282,-.2638,0;7.8913,-1.1049,0;8.0392,-.1159,0;5.2548,.3654,0;5.3829,-.2643,0;

Duplicates CHEMBL107841_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.sdf

Formula	C₁₅H₁₈NO₂S
MW	276.37
InChIKey	XCMXDOUVSOWXRC-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	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.4118
PSA	71.15
MR	82.6424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.12128
PM7_Total_Energy_ev	-3032.58645
PM7_Electronic_Energy_ev	-20957.1313
PM7_Dipole_Debye	5.10811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.512
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	304.41
PM7_COSMO_Volue_cubic_ang	330.32
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	11.512
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-7.827
PM7_Electronigativity_ev	7.827
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	8.312337720488467
OPENEYE_Name	propyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)[C@@H]1[NH2+]Cc2c(C1)c1ccccc1s2
InChI	1/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/p+1/fC15H18NO2S/h16H/q+1
InChI_3D	1S/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,15,10,11,5,6,12,7,8,9,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s14;s11s12;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;9.9432,-.9061,0;8.9542,-.7583,0;7.9652,-.6104,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;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;10.0172,-.4116,0;9.8693,-1.4006,0;10.4377,-.9801,0;8.8803,-1.2528,0;9.0282,-.2638,0;7.8913,-1.1049,0;8.0392,-.1159,0;5.2548,.3654,0;5.3829,-.2643,0;
Duplicates	CHEMBL107841_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p7.sdf