CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181469_s0 (97007)

Formula C₁₅H₂₉NO₃

MW 271.4

InChIKey NVXHLYRVFXNJGK-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

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 3.71

logP 3.4401

PSA 55.4

MR 78.5437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.19686

PM7_Total_Energy_ev -3308.29436

PM7_Electronic_Energy_ev -24968.95729

PM7_Dipole_Debye 4.92367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 1.073

PM7_COSMO_Area_square_ang 334.39

PM7_COSMO_Volue_cubic_ang 384.65

PM7_Electron_Affinity_ev -1.073

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 1.7110405380160658

OPENEYE_Name ~{tert}-butyl (2~{S})-2-(hexanoylamino)-3-methyl-butanoate

SMILES C(=O)(CCCCC)NC(C(=O)OC(C)(C)C)C(C)C

Canonical_SMILES CCCCCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C

InChI 1/C15H29NO3/c1-7-8-9-10-12(17)16-13(11(2)3)14(18)19-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H29NO3/c1-7-8-9-10-12(17)16-13(11(2)3)14(18)19-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,17)/t13-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,10,12,11,9,14,1,13,2,15,16,17,18,19/E:(2,3)(4,5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3;s9;s10s11;s2;s4s5s13;s6s7s8;s1s13;d1;d2;s2s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;-1.232,4.5981,0;-2.2321,2.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;.866,1.2321,0;-1.7321,3.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-2.3481,4.6651,0;-3.0311,4.4821,0;-1.6651,4.8481,0;-.799,4.3481,0;-.982,5.0311,0;-1.799,2.616,0;-2.6651,3.116,0;-2.4821,2.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.25,2.1651,0;.616,.799,0;-1,.866,0;

Duplicates ChEBI181469_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.sdf

Formula	C₁₅H₂₉NO₃
MW	271.4
InChIKey	NVXHLYRVFXNJGK-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
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	3.71
logP	3.4401
PSA	55.4
MR	78.5437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.19686
PM7_Total_Energy_ev	-3308.29436
PM7_Electronic_Energy_ev	-24968.95729
PM7_Dipole_Debye	4.92367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	1.073
PM7_COSMO_Area_square_ang	334.39
PM7_COSMO_Volue_cubic_ang	384.65
PM7_Electron_Affinity_ev	-1.073
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	1.7110405380160658
OPENEYE_Name	~{tert}-butyl (2~{S})-2-(hexanoylamino)-3-methyl-butanoate
SMILES	C(=O)(CCCCC)NC(C(=O)OC(C)(C)C)C(C)C
Canonical_SMILES	CCCCCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChI	1/C15H29NO3/c1-7-8-9-10-12(17)16-13(11(2)3)14(18)19-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H29NO3/c1-7-8-9-10-12(17)16-13(11(2)3)14(18)19-15(4,5)6/h11,13H,7-10H2,1-6H3,(H,16,17)/t13-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,10,12,11,9,14,1,13,2,15,16,17,18,19/E:(2,3)(4,5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3;s9;s10s11;s2;s4s5s13;s6s7s8;s1s13;d1;d2;s2s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;-1.232,4.5981,0;-2.2321,2.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;.866,1.2321,0;-1.7321,3.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-2.3481,4.6651,0;-3.0311,4.4821,0;-1.6651,4.8481,0;-.799,4.3481,0;-.982,5.0311,0;-1.799,2.616,0;-2.6651,3.116,0;-2.4821,2.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.25,2.1651,0;.616,.799,0;-1,.866,0;
Duplicates	ChEBI181469_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181469_s0.sdf