CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189349 (103591)

Formula C₁₆H₂₉NO₂

MW 267.41

InChIKey PZTKFYBAZZHWLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.1698

PSA 29.54

MR 82.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.08905

PM7_Total_Energy_ev -3134.88297

PM7_Electronic_Energy_ev -23453.37564

PM7_Dipole_Debye 3.40608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev 1.393

PM7_COSMO_Area_square_ang 326.97

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev -1.393

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -3.8895

PM7_Electronigativity_ev 3.8895

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 1.4319176762896355

OPENEYE_Name morpholino-(4-pentylcyclohexyl)methanone

SMILES C(=O)(C1CCC(CC1)CCCCC)N2CCOCC2

Canonical_SMILES CCCCC[C@@H]1CC[C@H](CC1)C(=O)N1CCOCC1

InChI 1/C16H29NO2/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)17-10-12-19-13-11-17/h14-15H,2-13H2,1H3

InChI_3D 1S/C16H29NO2/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)17-10-12-19-13-11-17/h14-15H,2-13H2,1H3/t14-,15-

AuxInfo 1/0/N:12,14,16,15,13,4,5,2,3,6,7,8,9,11,10,1,17,18,19/E:(6,7)(8,9)(10,11)(12,13)/rA:48nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s1s2s3;s4s5;;s11;s12;s13;s14s15;s1s6s7;d1;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.8675,-1.4975,0;-1.6335,-2.5423,0;-.0038,-3.1373,0;-1.9783,-3.4866,0;-.3485,-4.0816,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.648,-2.3725,0;-1.3375,-4.261,0;-6.3255,-7.1214,0;-2.8556,-5.1315,0;-5.458,-6.6239,0;-3.7231,-5.629,0;-4.5905,-6.1265,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-1.6321,-2.0423,0;-2.1258,-2.4546,0;.4293,-3.3873,0;.3173,-2.754,0;-2.4105,-3.2353,0;-2.3015,-3.868,0;-.347,-4.5816,0;.144,-4.1679,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8181,-1.9023,0;-1.166,-4.7307,0;-6.0768,-7.5551,0;-6.5743,-6.6876,0;-6.7593,-7.3701,0;-3.1043,-4.6978,0;-2.6068,-5.5653,0;-5.7068,-6.1902,0;-5.2093,-7.0577,0;-3.4743,-6.0627,0;-3.9718,-5.1953,0;-4.8393,-5.6927,0;-4.3418,-6.5602,0;

Duplicates ChEBI189349

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.sdf

Formula	C₁₆H₂₉NO₂
MW	267.41
InChIKey	PZTKFYBAZZHWLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.1698
PSA	29.54
MR	82.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.08905
PM7_Total_Energy_ev	-3134.88297
PM7_Electronic_Energy_ev	-23453.37564
PM7_Dipole_Debye	3.40608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	1.393
PM7_COSMO_Area_square_ang	326.97
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	-1.393
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-3.8895
PM7_Electronigativity_ev	3.8895
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	1.4319176762896355
OPENEYE_Name	morpholino-(4-pentylcyclohexyl)methanone
SMILES	C(=O)(C1CCC(CC1)CCCCC)N2CCOCC2
Canonical_SMILES	CCCCC[C@@H]1CC[C@H](CC1)C(=O)N1CCOCC1
InChI	1/C16H29NO2/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)17-10-12-19-13-11-17/h14-15H,2-13H2,1H3
InChI_3D	1S/C16H29NO2/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)17-10-12-19-13-11-17/h14-15H,2-13H2,1H3/t14-,15-
AuxInfo	1/0/N:12,14,16,15,13,4,5,2,3,6,7,8,9,11,10,1,17,18,19/E:(6,7)(8,9)(10,11)(12,13)/rA:48nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s1s2s3;s4s5;;s11;s12;s13;s14s15;s1s6s7;d1;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.8675,-1.4975,0;-1.6335,-2.5423,0;-.0038,-3.1373,0;-1.9783,-3.4866,0;-.3485,-4.0816,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.648,-2.3725,0;-1.3375,-4.261,0;-6.3255,-7.1214,0;-2.8556,-5.1315,0;-5.458,-6.6239,0;-3.7231,-5.629,0;-4.5905,-6.1265,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-1.6321,-2.0423,0;-2.1258,-2.4546,0;.4293,-3.3873,0;.3173,-2.754,0;-2.4105,-3.2353,0;-2.3015,-3.868,0;-.347,-4.5816,0;.144,-4.1679,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8181,-1.9023,0;-1.166,-4.7307,0;-6.0768,-7.5551,0;-6.5743,-6.6876,0;-6.7593,-7.3701,0;-3.1043,-4.6978,0;-2.6068,-5.5653,0;-5.7068,-6.1902,0;-5.2093,-7.0577,0;-3.4743,-6.0627,0;-3.9718,-5.1953,0;-4.8393,-5.6927,0;-4.3418,-6.5602,0;
Duplicates	ChEBI189349
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189349.sdf