CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02943_p0 (3221)

Formula C₁₇H₂₅N₃O₅S

MW 383.46

InChIKey OMOPDEZZBQHMGS-OTJKMEOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.835

PSA 156.05

MR 99.2366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.58041

PM7_Total_Energy_ev -4638.32045

PM7_Electronic_Energy_ev -35987.86115

PM7_Dipole_Debye 5.10322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 400.08

PM7_COSMO_Volue_cubic_ang 467.22

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.128757488007488

OPENEYE_Name 2-[[(2~{R})-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetic acid

SMILES c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCCN)OC

Canonical_SMILES NCCCC(=O)N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)OC

InChI 1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/f/h19-20,22H

InChI_3D 1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1

AuxInfo 1/1/N:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,23,24,22,25,26/E:(4,5)(6,7)(22,23)/F:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,24,23,22,25,26/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s14;;s8s16;s15;s8s13;s7s17;d7;d8;d9;s9;s6s10;s11s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-.866,3.5104,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;-4.5,-3.134,0;0,-3,0;0,-4,0;-5.5,-3.134,0;.866,-5.5,0;-1,-4,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;1.7321,-8,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-4.5,-2.634,0;-4.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-5.75,-2.701,0;-5.75,-3.567,0;1.299,-5.25,0;-1.25,-4.433,0;1.7321,-8.5,0;

Duplicates DB02943_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.sdf

Formula	C₁₇H₂₅N₃O₅S
MW	383.46
InChIKey	OMOPDEZZBQHMGS-OTJKMEOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.835
PSA	156.05
MR	99.2366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.58041
PM7_Total_Energy_ev	-4638.32045
PM7_Electronic_Energy_ev	-35987.86115
PM7_Dipole_Debye	5.10322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	400.08
PM7_COSMO_Volue_cubic_ang	467.22
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.128757488007488
OPENEYE_Name	2-[[(2~{R})-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetic acid
SMILES	c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCCN)OC
Canonical_SMILES	NCCCC(=O)N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)OC
InChI	1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/f/h19-20,22H
InChI_3D	1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
AuxInfo	1/1/N:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,23,24,22,25,26/E:(4,5)(6,7)(22,23)/F:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,24,23,22,25,26/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s14;;s8s16;s15;s8s13;s7s17;d7;d8;d9;s9;s6s10;s11s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-.866,3.5104,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;-4.5,-3.134,0;0,-3,0;0,-4,0;-5.5,-3.134,0;.866,-5.5,0;-1,-4,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;1.7321,-8,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-4.5,-2.634,0;-4.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-5.75,-2.701,0;-5.75,-3.567,0;1.299,-5.25,0;-1.25,-4.433,0;1.7321,-8.5,0;
Duplicates	DB02943_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p0.sdf