CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107700_s0 (8235)

Formula C₁₅H₂₄N₂O₄S

MW 328.43

InChIKey GUCVFMVKCYXYNT-YDDJAZEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.3841

PSA 125.51

MR 89.7045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.8512

PM7_Total_Energy_ev -3898.76625

PM7_Electronic_Energy_ev -29612.34177

PM7_Dipole_Debye 5.15425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 343.9

PM7_COSMO_Volue_cubic_ang 393.47

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.2147262236949192

OPENEYE_Name (2~{R})-1-[(2~{S})-2-[[(1~{R},2~{S})-2-sulfanylcyclohexanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCCC1S)NC(C(=O)N2CCCC2C(=O)O)C

Canonical_SMILES C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@H]1CCCC[C@@H]1S

InChI 1/C15H24N2O4S/c1-9(14(19)17-8-4-6-11(17)15(20)21)16-13(18)10-5-2-3-7-12(10)22/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/f/h16,20H

InChI_3D 1S/C15H24N2O4S/c1-9(14(19)17-8-4-6-11(17)15(20)21)16-13(18)10-5-2-3-7-12(10)22/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/t9-,10-,11+,12-/m0/s1

AuxInfo 1/1/N:14,4,5,6,7,8,9,10,15,11,12,13,1,3,2,17,16,18,20,19,21,22/E:(20,21)/F:14,4,5,6,7,8,9,10,15,11,12,13,1,3,2,17,16,18,20,21,19,22/rA:46cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s5;s6;s1s7;s2s8;s9s11;;s3s14;s3s10s12;s1s15;d1;d2;d3;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s17;s21;s22;/rC:-.3702,4.7733,0;2.9108,.2372,0;.4993,2.5426,0;1.1,7.9192,0;.1621,8.2662,0;;1.2741,6.9345,0;1.0015,0,0;-.6095,7.622,0;-.3065,.9518,0;.5025,6.2902,0;1.3133,.9518,0;-.4432,6.6307,0;-1.2343,3.54,0;-.3675,3.0413,0;.5008,1.5426,0;.1312,3.9081,0;-1.3702,4.7718,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;-2.1932,6.6383,0;1.6,7.9185,0;1.1884,8.4113,0;.4139,8.6982,0;-.2199,8.5889,0;.0518,-.4973,0;-.4893,-.1031,0;1.5235,6.5011,0;1.744,7.1053,0;1.4904,-.1047,0;.9488,-.4972,0;-.8576,8.0561,0;-1.0804,7.4539,0;-.7634,.7487,0;-.5571,1.3845,0;.8854,5.9686,0;1.5638,1.3845,0;-.5302,6.1383,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.6169,2.6079,0;.6312,3.9088,0;3.47,-.9616,0;-2.4451,6.2064,0;

Duplicates CHEMBL107700_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.sdf

Formula	C₁₅H₂₄N₂O₄S
MW	328.43
InChIKey	GUCVFMVKCYXYNT-YDDJAZEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.3841
PSA	125.51
MR	89.7045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.8512
PM7_Total_Energy_ev	-3898.76625
PM7_Electronic_Energy_ev	-29612.34177
PM7_Dipole_Debye	5.15425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	343.9
PM7_COSMO_Volue_cubic_ang	393.47
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.2147262236949192
OPENEYE_Name	(2~{R})-1-[(2~{S})-2-[[(1~{R},2~{S})-2-sulfanylcyclohexanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCCC1S)NC(C(=O)N2CCCC2C(=O)O)C
Canonical_SMILES	C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@H]1CCCC[C@@H]1S
InChI	1/C15H24N2O4S/c1-9(14(19)17-8-4-6-11(17)15(20)21)16-13(18)10-5-2-3-7-12(10)22/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/f/h16,20H
InChI_3D	1S/C15H24N2O4S/c1-9(14(19)17-8-4-6-11(17)15(20)21)16-13(18)10-5-2-3-7-12(10)22/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/t9-,10-,11+,12-/m0/s1
AuxInfo	1/1/N:14,4,5,6,7,8,9,10,15,11,12,13,1,3,2,17,16,18,20,19,21,22/E:(20,21)/F:14,4,5,6,7,8,9,10,15,11,12,13,1,3,2,17,16,18,20,21,19,22/rA:46cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s5;s6;s1s7;s2s8;s9s11;;s3s14;s3s10s12;s1s15;d1;d2;d3;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s17;s21;s22;/rC:-.3702,4.7733,0;2.9108,.2372,0;.4993,2.5426,0;1.1,7.9192,0;.1621,8.2662,0;;1.2741,6.9345,0;1.0015,0,0;-.6095,7.622,0;-.3065,.9518,0;.5025,6.2902,0;1.3133,.9518,0;-.4432,6.6307,0;-1.2343,3.54,0;-.3675,3.0413,0;.5008,1.5426,0;.1312,3.9081,0;-1.3702,4.7718,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;-2.1932,6.6383,0;1.6,7.9185,0;1.1884,8.4113,0;.4139,8.6982,0;-.2199,8.5889,0;.0518,-.4973,0;-.4893,-.1031,0;1.5235,6.5011,0;1.744,7.1053,0;1.4904,-.1047,0;.9488,-.4972,0;-.8576,8.0561,0;-1.0804,7.4539,0;-.7634,.7487,0;-.5571,1.3845,0;.8854,5.9686,0;1.5638,1.3845,0;-.5302,6.1383,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.6169,2.6079,0;.6312,3.9088,0;3.47,-.9616,0;-2.4451,6.2064,0;
Duplicates	CHEMBL107700_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107700_s0.sdf