CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03573 (3852)

Formula C₁₉H₂₈N₂O₅

MW 364.44

InChIKey KVZMXOVSHIMGNA-XUWSGZCTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.8837

PSA 115.73

MR 98.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.28937

PM7_Total_Energy_ev -4562.4889

PM7_Electronic_Energy_ev -37803.586

PM7_Dipole_Debye 3.91819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 377.29

PM7_COSMO_Volue_cubic_ang 465.31

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.273562103540004

OPENEYE_Name (3~{S})-3-hydroxy-4-[[(1~{R})-1-(isopentylcarbamoyl)-3-phenyl-propyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)NCCC(C)C)NC(=O)C(CC(=O)O)O

Canonical_SMILES CC(CCNC(=O)[C@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C

InChI 1/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/f/h20-21,23H

InChI_3D 1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,14,15,16,13,19,6,17,18,9,7,8,20,21,26,24,25,22,23/E:(1,2)(4,5)(6,7)(23,24)/F:10,11,1,2,3,4,5,12,14,15,16,13,19,6,17,18,9,7,8,20,21,26,25,24,22,23/E:(1,2)(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;s12;;s15;s7s14;s8s13;s10s11s15;s7s16;s8s17;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-.134,5.5104,0;-.134,8.5104,0;-5.5,2.1444,0;-6.5,3.1444,0;0,3.0104,0;-.134,7.5104,0;0,4.0104,0;-4.5,3.1444,0;-3.5,3.1444,0;-1,4.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-2.5,3.1444,0;-1,5.0104,0;-2.5,4.8764,0;.732,5.0104,0;-1,9.0104,0;.732,9.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,2.1444,0;-6,2.1444,0;-5.5,1.6444,0;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;.5,3.0104,0;-.5,3.0104,0;-.634,7.5104,0;.366,7.5104,0;.5,4.0104,0;0,4.5104,0;-4.5,2.6444,0;-4.5,3.6444,0;-3.5,3.6444,0;-3.5,2.6444,0;-1,3.5104,0;-.634,6.5104,0;-5.5,3.6444,0;-2.25,2.7114,0;-1.433,5.2604,0;.732,9.5104,0;1.116,6.0774,0;

Duplicates DB03573;DB03691

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.sdf

Formula	C₁₉H₂₈N₂O₅
MW	364.44
InChIKey	KVZMXOVSHIMGNA-XUWSGZCTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.8837
PSA	115.73
MR	98.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.28937
PM7_Total_Energy_ev	-4562.4889
PM7_Electronic_Energy_ev	-37803.586
PM7_Dipole_Debye	3.91819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	377.29
PM7_COSMO_Volue_cubic_ang	465.31
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.273562103540004
OPENEYE_Name	(3~{S})-3-hydroxy-4-[[(1~{R})-1-(isopentylcarbamoyl)-3-phenyl-propyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)NCCC(C)C)NC(=O)C(CC(=O)O)O
Canonical_SMILES	CC(CCNC(=O)[C@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C
InChI	1/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/f/h20-21,23H
InChI_3D	1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,14,15,16,13,19,6,17,18,9,7,8,20,21,26,24,25,22,23/E:(1,2)(4,5)(6,7)(23,24)/F:10,11,1,2,3,4,5,12,14,15,16,13,19,6,17,18,9,7,8,20,21,26,25,24,22,23/E:(1,2)(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;s12;;s15;s7s14;s8s13;s10s11s15;s7s16;s8s17;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-.134,5.5104,0;-.134,8.5104,0;-5.5,2.1444,0;-6.5,3.1444,0;0,3.0104,0;-.134,7.5104,0;0,4.0104,0;-4.5,3.1444,0;-3.5,3.1444,0;-1,4.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-2.5,3.1444,0;-1,5.0104,0;-2.5,4.8764,0;.732,5.0104,0;-1,9.0104,0;.732,9.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,2.1444,0;-6,2.1444,0;-5.5,1.6444,0;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;.5,3.0104,0;-.5,3.0104,0;-.634,7.5104,0;.366,7.5104,0;.5,4.0104,0;0,4.5104,0;-4.5,2.6444,0;-4.5,3.6444,0;-3.5,3.6444,0;-3.5,2.6444,0;-1,3.5104,0;-.634,6.5104,0;-5.5,3.6444,0;-2.25,2.7114,0;-1.433,5.2604,0;.732,9.5104,0;1.116,6.0774,0;
Duplicates	DB03573;DB03691
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03573.sdf