CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189288_s0 (103536)

Formula C₁₃H₂₇NO₃

MW 245.36

InChIKey OKNUQJMQPQMPOF-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.2317

PSA 58.56

MR 70.2805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.77595

PM7_Total_Energy_ev -3035.50548

PM7_Electronic_Energy_ev -21245.05547

PM7_Dipole_Debye 3.79724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 316.04

PM7_COSMO_Volue_cubic_ang 338.3

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 10.737

PM7_Global_Hardness_ev 5.3685

PM7_Global_Softness_ev 0.18627177051317872

PM7_Chemical_Potential_ev -4.0005

PM7_Electronigativity_ev 4.0005

PM7_Back_Donation_Energy_ev -1.342125

PM7_Electrophilicity_ev 1.4905467309304274

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},3~{R})-3-hydroxy-1-methyl-heptyl]carbamate

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

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

InChI 1/C13H27NO3/c1-6-7-8-11(15)9-10(2)14-12(16)17-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H27NO3/c1-6-7-8-11(15)9-10(2)14-12(16)17-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/t10-,11+/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,15,17/E:(3,4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;;s3s10;s9s10;s4s5s6;s1s11;d1;s12;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;-5.1962,-4.732,0;.5,-2.5981,0;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-4.3301,-4.2321,0;-3.4641,-3.7321,0;-2.5981,-3.2321,0;-.866,-2.2321,0;0,-1.7321,0;-1.7321,-2.7321,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-1.2321,-3.5981,0;-.5,.866,0;-5.4462,-4.299,0;-4.9462,-5.1651,0;-5.6292,-4.982,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-3.2141,-4.1651,0;-3.7141,-3.299,0;-2.8481,-2.799,0;-2.3481,-3.6651,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;-1.9821,-2.299,0;-1,-.866,0;-.7321,-3.5981,0;

Duplicates ChEBI189288_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.sdf

Formula	C₁₃H₂₇NO₃
MW	245.36
InChIKey	OKNUQJMQPQMPOF-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.2317
PSA	58.56
MR	70.2805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.77595
PM7_Total_Energy_ev	-3035.50548
PM7_Electronic_Energy_ev	-21245.05547
PM7_Dipole_Debye	3.79724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	316.04
PM7_COSMO_Volue_cubic_ang	338.3
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	10.737
PM7_Global_Hardness_ev	5.3685
PM7_Global_Softness_ev	0.18627177051317872
PM7_Chemical_Potential_ev	-4.0005
PM7_Electronigativity_ev	4.0005
PM7_Back_Donation_Energy_ev	-1.342125
PM7_Electrophilicity_ev	1.4905467309304274
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},3~{R})-3-hydroxy-1-methyl-heptyl]carbamate
SMILES	C(=O)(NC(C)CC(CCCC)O)OC(C)(C)C
Canonical_SMILES	CCCC[C@H](C[C@@H](NC(=O)OC(C)(C)C)C)O
InChI	1/C13H27NO3/c1-6-7-8-11(15)9-10(2)14-12(16)17-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H27NO3/c1-6-7-8-11(15)9-10(2)14-12(16)17-13(3,4)5/h10-11,15H,6-9H2,1-5H3,(H,14,16)/t10-,11+/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,15,17/E:(3,4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;;s3s10;s9s10;s4s5s6;s1s11;d1;s12;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;-5.1962,-4.732,0;.5,-2.5981,0;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-4.3301,-4.2321,0;-3.4641,-3.7321,0;-2.5981,-3.2321,0;-.866,-2.2321,0;0,-1.7321,0;-1.7321,-2.7321,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-1.2321,-3.5981,0;-.5,.866,0;-5.4462,-4.299,0;-4.9462,-5.1651,0;-5.6292,-4.982,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-3.2141,-4.1651,0;-3.7141,-3.299,0;-2.8481,-2.799,0;-2.3481,-3.6651,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;-1.9821,-2.299,0;-1,-.866,0;-.7321,-3.5981,0;
Duplicates	ChEBI189288_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189288_s0.sdf