CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07592 (7061)

Formula C₁₈H₂₇NO₃

MW 305.42

InChIKey ZLZXUNHJWVLGTE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.1285

PSA 55.4

MR 88.9607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.37794

PM7_Total_Energy_ev -3648.30386

PM7_Electronic_Energy_ev -29036.89442

PM7_Dipole_Debye 4.20584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 345.71

PM7_COSMO_Volue_cubic_ang 418.52

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.235725053785473

OPENEYE_Name [(1~{R})-1-benzyl-2-methyl-propyl] ~{N}-[(1~{S})-1-formylpentyl]carbamate

SMILES c1ccc(cc1)CC(C(C)C)OC(=O)NC(C=O)CCCC

Canonical_SMILES CCCC[C@H](NC(=O)O[C@@H](C(C)C)Cc1ccccc1)C=O

InChI 1/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

AuxInfo 1/1/N:9,10,11,13,14,1,2,3,4,5,15,12,7,17,6,16,18,8,19,20,21,22/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;s13;s14;s7s15;s10s11;s12s17;s8s16;d7;d8;s8s18;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0981,3.6444,0;.134,4.5104,0;-3.6962,6.8764,0;2,4.0104,0;3,3.0104,0;0,3.0104,0;-2.8301,6.3764,0;-1.9641,5.8764,0;-1.0981,5.3764,0;-1.5981,4.5104,0;2,3.0104,0;1,3.0104,0;-.7321,4.0104,0;-3.0981,3.6444,0;.134,5.5104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8481,3.2114,0;-3.9462,6.4434,0;-3.4462,7.3094,0;-4.1292,7.1264,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;-2.5801,6.8094,0;-3.0801,5.9434,0;-1.7141,6.3094,0;-2.2141,5.4434,0;-.6651,5.1264,0;-.8481,5.8094,0;-2.0311,4.7604,0;2,2.5104,0;1,2.5104,0;-.7321,3.5104,0;

Duplicates DB07592

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.sdf

Formula	C₁₈H₂₇NO₃
MW	305.42
InChIKey	ZLZXUNHJWVLGTE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.1285
PSA	55.4
MR	88.9607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.37794
PM7_Total_Energy_ev	-3648.30386
PM7_Electronic_Energy_ev	-29036.89442
PM7_Dipole_Debye	4.20584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	345.71
PM7_COSMO_Volue_cubic_ang	418.52
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.235725053785473
OPENEYE_Name	[(1~{R})-1-benzyl-2-methyl-propyl] ~{N}-[(1~{S})-1-formylpentyl]carbamate
SMILES	c1ccc(cc1)CC(C(C)C)OC(=O)NC(C=O)CCCC
Canonical_SMILES	CCCC[C@H](NC(=O)O[C@@H](C(C)C)Cc1ccccc1)C=O
InChI	1/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
AuxInfo	1/1/N:9,10,11,13,14,1,2,3,4,5,15,12,7,17,6,16,18,8,19,20,21,22/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;s13;s14;s7s15;s10s11;s12s17;s8s16;d7;d8;s8s18;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0981,3.6444,0;.134,4.5104,0;-3.6962,6.8764,0;2,4.0104,0;3,3.0104,0;0,3.0104,0;-2.8301,6.3764,0;-1.9641,5.8764,0;-1.0981,5.3764,0;-1.5981,4.5104,0;2,3.0104,0;1,3.0104,0;-.7321,4.0104,0;-3.0981,3.6444,0;.134,5.5104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8481,3.2114,0;-3.9462,6.4434,0;-3.4462,7.3094,0;-4.1292,7.1264,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;-2.5801,6.8094,0;-3.0801,5.9434,0;-1.7141,6.3094,0;-2.2141,5.4434,0;-.6651,5.1264,0;-.8481,5.8094,0;-2.0311,4.7604,0;2,2.5104,0;1,2.5104,0;-.7321,3.5104,0;
Duplicates	DB07592
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07592.sdf