CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104054 (4181)

Formula C₁₈H₂₄N₂O₄S

MW 364.46

InChIKey YABBNBJGWCCRTE-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

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 1.41

logP 1.8267

PSA 125.51

MR 101.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.83773

PM7_Total_Energy_ev -4266.49031

PM7_Electronic_Energy_ev -34173.09164

PM7_Dipole_Debye 3.01215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 374.58

PM7_COSMO_Volue_cubic_ang 443.98

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.7138395977483287

OPENEYE_Name 2-[(3~{S},7~{S})-7-methyl-2-oxo-3-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NC2C(=O)N(C(CCC2)C)CC(=O)O)S

Canonical_SMILES S[C@H](C(=O)N[C@H]1CCC[C@@H](N(C1=O)CC(=O)O)C)Cc1ccccc1

InChI 1/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14-,15-/m0/s1

AuxInfo 1/1/N:15,1,2,3,10,12,4,5,11,16,17,14,6,13,18,9,8,7,20,19,23,24,22,21,25/E:(3,4)(7,8)(21,22)/F:15,1,2,3,10,12,4,5,11,16,17,14,6,13,18,9,8,7,20,19,24,23,22,21,25/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s6;s9;s8s16;s7s14s17;s8s13;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s24;s25;/rC:-6.8814,-4.2831,0;-5.8945,-4.4451,0;-7.2399,-3.3496,0;-5.2598,-3.6656,0;-6.6052,-2.5701,0;-5.612,-2.7242,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-4.9806,-1.9487,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-1.3207,4.7112,0;-5.1246,-.5419,0;-7.1971,-4.6709,0;-5.7173,-4.9126,0;-7.7337,-3.2708,0;-4.7664,-3.7466,0;-6.7845,-2.1034,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;.0277,3.1953,0;-.9723,3.207,0;-3.9614,-1.489,0;-2.5525,-1.0242,0;-1.3148,5.2111,0;-5.045,-.0482,0;

Duplicates CHEMBL104054;CHEMBL318096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.sdf

Formula	C₁₈H₂₄N₂O₄S
MW	364.46
InChIKey	YABBNBJGWCCRTE-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
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	1.41
logP	1.8267
PSA	125.51
MR	101.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.83773
PM7_Total_Energy_ev	-4266.49031
PM7_Electronic_Energy_ev	-34173.09164
PM7_Dipole_Debye	3.01215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	374.58
PM7_COSMO_Volue_cubic_ang	443.98
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.7138395977483287
OPENEYE_Name	2-[(3~{S},7~{S})-7-methyl-2-oxo-3-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)N(C(CCC2)C)CC(=O)O)S
Canonical_SMILES	S[C@H](C(=O)N[C@H]1CCC[C@@H](N(C1=O)CC(=O)O)C)Cc1ccccc1
InChI	1/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14-,15-/m0/s1
AuxInfo	1/1/N:15,1,2,3,10,12,4,5,11,16,17,14,6,13,18,9,8,7,20,19,23,24,22,21,25/E:(3,4)(7,8)(21,22)/F:15,1,2,3,10,12,4,5,11,16,17,14,6,13,18,9,8,7,20,19,24,23,22,21,25/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s6;s9;s8s16;s7s14s17;s8s13;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s24;s25;/rC:-6.8814,-4.2831,0;-5.8945,-4.4451,0;-7.2399,-3.3496,0;-5.2598,-3.6656,0;-6.6052,-2.5701,0;-5.612,-2.7242,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-4.9806,-1.9487,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-1.3207,4.7112,0;-5.1246,-.5419,0;-7.1971,-4.6709,0;-5.7173,-4.9126,0;-7.7337,-3.2708,0;-4.7664,-3.7466,0;-6.7845,-2.1034,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;.0277,3.1953,0;-.9723,3.207,0;-3.9614,-1.489,0;-2.5525,-1.0242,0;-1.3148,5.2111,0;-5.045,-.0482,0;
Duplicates	CHEMBL104054;CHEMBL318096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104054.sdf