CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189290_s0 (103538)

Formula C₁₅H₃₁NO

MW 241.42

InChIKey RMTOFKWPCZJSGD-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.8228

PSA 29.1

MR 77.2207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.69048

PM7_Total_Energy_ev -2744.65375

PM7_Electronic_Energy_ev -19720.13562

PM7_Dipole_Debye 4.08741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 1.498

PM7_COSMO_Area_square_ang 345.89

PM7_COSMO_Volue_cubic_ang 364.49

PM7_Electron_Affinity_ev -1.498

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 11.075

PM7_Global_Hardness_ev 5.5375

PM7_Global_Softness_ev 0.18058690744920994

PM7_Chemical_Potential_ev -4.0395

PM7_Electronigativity_ev 4.0395

PM7_Back_Donation_Energy_ev -1.384375

PM7_Electrophilicity_ev 1.4733688713318285

OPENEYE_Name ~{N}-[(1~{R})-1-pentyloctyl]acetamide

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

Canonical_SMILES CCCCCCC[C@H](NC(=O)C)CCCCC

InChI 1/C15H31NO/c1-4-6-8-9-11-13-15(16-14(3)17)12-10-7-5-2/h15H,4-13H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H31NO/c1-4-6-8-9-11-13-15(16-14(3)17)12-10-7-5-2/h15H,4-13H2,1-3H3,(H,16,17)/t15-/m1/s1

AuxInfo 1/1/N:3,4,2,5,6,7,8,9,10,11,12,13,14,1,15,16,17/F:m/rA:48cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;s13s14;s1s15;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.5,-.866,0;-6.0622,5.2321,0;4.3301,-.7679,0;-5.1962,4.7321,0;3.4641,-.2679,0;-4.3301,4.2321,0;2.5981,.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;1.7321,.7321,0;-1.7321,2.7321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.3122,4.799,0;-5.8122,5.6651,0;-6.4952,5.4821,0;4.5801,-.3349,0;4.7631,-1.0179,0;4.0801,-1.201,0;-4.9462,5.1651,0;-5.4462,4.299,0;3.2141,-.701,0;3.7141,.1651,0;-4.0801,4.6651,0;-4.5801,3.799,0;2.3481,-.201,0;2.8481,.6651,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.4821,.299,0;1.9821,1.1651,0;-1.4821,3.1651,0;-1.9821,2.299,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;-1,.866,0;

Duplicates ChEBI189290_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.sdf

Formula	C₁₅H₃₁NO
MW	241.42
InChIKey	RMTOFKWPCZJSGD-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.8228
PSA	29.1
MR	77.2207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.69048
PM7_Total_Energy_ev	-2744.65375
PM7_Electronic_Energy_ev	-19720.13562
PM7_Dipole_Debye	4.08741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	1.498
PM7_COSMO_Area_square_ang	345.89
PM7_COSMO_Volue_cubic_ang	364.49
PM7_Electron_Affinity_ev	-1.498
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	11.075
PM7_Global_Hardness_ev	5.5375
PM7_Global_Softness_ev	0.18058690744920994
PM7_Chemical_Potential_ev	-4.0395
PM7_Electronigativity_ev	4.0395
PM7_Back_Donation_Energy_ev	-1.384375
PM7_Electrophilicity_ev	1.4733688713318285
OPENEYE_Name	~{N}-[(1~{R})-1-pentyloctyl]acetamide
SMILES	C(=O)(C)NC(CCCCC)CCCCCCC
Canonical_SMILES	CCCCCCC[C@H](NC(=O)C)CCCCC
InChI	1/C15H31NO/c1-4-6-8-9-11-13-15(16-14(3)17)12-10-7-5-2/h15H,4-13H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H31NO/c1-4-6-8-9-11-13-15(16-14(3)17)12-10-7-5-2/h15H,4-13H2,1-3H3,(H,16,17)/t15-/m1/s1
AuxInfo	1/1/N:3,4,2,5,6,7,8,9,10,11,12,13,14,1,15,16,17/F:m/rA:48cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;s13s14;s1s15;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.5,-.866,0;-6.0622,5.2321,0;4.3301,-.7679,0;-5.1962,4.7321,0;3.4641,-.2679,0;-4.3301,4.2321,0;2.5981,.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;1.7321,.7321,0;-1.7321,2.7321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.3122,4.799,0;-5.8122,5.6651,0;-6.4952,5.4821,0;4.5801,-.3349,0;4.7631,-1.0179,0;4.0801,-1.201,0;-4.9462,5.1651,0;-5.4462,4.299,0;3.2141,-.701,0;3.7141,.1651,0;-4.0801,4.6651,0;-4.5801,3.799,0;2.3481,-.201,0;2.8481,.6651,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.4821,.299,0;1.9821,1.1651,0;-1.4821,3.1651,0;-1.9821,2.299,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;-1,.866,0;
Duplicates	ChEBI189290_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189290_s0.sdf