CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08275 (7854)

Formula C₂₁H₃₃NO₄

MW 363.5

InChIKey SVQAZCRYIXURJT-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.8159

PSA 86.63

MR 105.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.97244

PM7_Total_Energy_ev -4394.34831

PM7_Electronic_Energy_ev -36688.51917

PM7_Dipole_Debye 5.55847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 406.17

PM7_COSMO_Volue_cubic_ang 497.45

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.4571098464070213

OPENEYE_Name (2~{S})-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O

InChI 1/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1

AuxInfo 1/1/N:9,12,14,16,18,20,19,17,15,13,11,1,2,3,4,10,5,6,21,7,8,22,25,23,24,26/E:(12,13)(14,15)(25,26)/F:9,12,14,16,18,20,19,17,15,13,11,1,2,3,4,10,5,6,21,7,8,22,25,23,26,24/E:(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;s8s10;s7s21;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-12.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-11.5,-2.866,0;-3.5,-2.866,0;-10.5,-2.866,0;-4.5,-2.866,0;-9.5,-2.866,0;-5.5,-2.866,0;-8.5,-2.866,0;-6.5,-2.866,0;-7.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.5,-3.366,0;-12.5,-2.366,0;-13,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;-11.5,-2.366,0;-11.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-10.5,-2.366,0;-10.5,-3.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-9.5,-2.366,0;-9.5,-3.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-8.5,-2.366,0;-8.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-7.5,-2.366,0;-7.5,-3.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;

Duplicates DB08275

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.sdf

Formula	C₂₁H₃₃NO₄
MW	363.5
InChIKey	SVQAZCRYIXURJT-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.8159
PSA	86.63
MR	105.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.97244
PM7_Total_Energy_ev	-4394.34831
PM7_Electronic_Energy_ev	-36688.51917
PM7_Dipole_Debye	5.55847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	406.17
PM7_COSMO_Volue_cubic_ang	497.45
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.4571098464070213
OPENEYE_Name	(2~{S})-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
AuxInfo	1/1/N:9,12,14,16,18,20,19,17,15,13,11,1,2,3,4,10,5,6,21,7,8,22,25,23,24,26/E:(12,13)(14,15)(25,26)/F:9,12,14,16,18,20,19,17,15,13,11,1,2,3,4,10,5,6,21,7,8,22,25,23,26,24/E:(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;s8s10;s7s21;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-12.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-11.5,-2.866,0;-3.5,-2.866,0;-10.5,-2.866,0;-4.5,-2.866,0;-9.5,-2.866,0;-5.5,-2.866,0;-8.5,-2.866,0;-6.5,-2.866,0;-7.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.5,-3.366,0;-12.5,-2.366,0;-13,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;-11.5,-2.366,0;-11.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-10.5,-2.366,0;-10.5,-3.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-9.5,-2.366,0;-9.5,-3.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-8.5,-2.366,0;-8.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-7.5,-2.366,0;-7.5,-3.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	DB08275
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08275.sdf