CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187500_p7 (101923)

Formula C₁₆H₂₈NO₂

MW 266.4

InChIKey YVWVILBCUPRAIC-XFZBYMJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.862

PSA 57.07

MR 85.493

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.93812

PM7_Total_Energy_ev -3113.41919

PM7_Electronic_Energy_ev -21734.35479

PM7_Dipole_Debye 11.87491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 366.63

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -7.674

PM7_Electronigativity_ev 7.674

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 7.515349157733538

OPENEYE_Name (2~{R},3~{R},6~{S})-6-[(1~{E},3~{E},5~{E})-deca-1,3,5-trienyl]-2-(hydroxymethyl)piperidin-1-ium-3-ol

SMILES C(=CC=CCCCC)C=CC1CCC(C([NH2+]1)CO)O

Canonical_SMILES CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@H]([NH2+]1)CO)O

InChI 1/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(19)15(13-18)17-14/h5-10,14-19H,2-4,11-13H2,1H3/p+1/fC16H28NO2/h17H/q+1

InChI_3D 1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(19)15(13-18)17-14/h5-10,14-19H,2-4,11-13H2,1H3/p+1/b6-5+,8-7+,10-9+/t14-,15-,16-/m1/s1

AuxInfo 1/1/N:12,15,16,13,6,4,2,1,3,5,7,8,14,9,11,10,17,19,18/F:m/rA:47cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s7;s5s7;s8;s10;;s6;s11;s12;s13s15;s9s11;s10;s14;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s17;/rC:-4.2191,1.7846,0;-4.8634,2.5494,0;-3.2346,1.9602,0;-5.8478,2.3738,0;-2.5903,1.1954,0;-6.4921,3.1386,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-10.43,2.4363,0;-7.4766,2.963,0;1.4725,3.1448,0;-9.4455,2.6118,0;-8.461,2.7874,0;0,2.0104,0;2.5912,.7997,0;1.8182,4.0831,0;-4.3892,1.3144,0;-4.6933,3.0196,0;-3.0645,2.4304,0;-6.0179,1.9036,0;-2.7604,.7252,0;-6.322,3.6088,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;-10.3422,1.944,0;-10.5178,2.9285,0;-10.9222,2.3485,0;-7.3888,2.4708,0;-7.5644,3.4552,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.5333,3.1041,0;-9.3577,2.1196,0;-8.3733,2.2952,0;-8.5488,3.2797,0;-.3221,2.3928,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates ChEBI187500_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.sdf

Formula	C₁₆H₂₈NO₂
MW	266.4
InChIKey	YVWVILBCUPRAIC-XFZBYMJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.862
PSA	57.07
MR	85.493
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.93812
PM7_Total_Energy_ev	-3113.41919
PM7_Electronic_Energy_ev	-21734.35479
PM7_Dipole_Debye	11.87491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	366.63
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-7.674
PM7_Electronigativity_ev	7.674
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	7.515349157733538
OPENEYE_Name	(2~{R},3~{R},6~{S})-6-[(1~{E},3~{E},5~{E})-deca-1,3,5-trienyl]-2-(hydroxymethyl)piperidin-1-ium-3-ol
SMILES	C(=CC=CCCCC)C=CC1CCC(C([NH2+]1)CO)O
Canonical_SMILES	CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@H]([NH2+]1)CO)O
InChI	1/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(19)15(13-18)17-14/h5-10,14-19H,2-4,11-13H2,1H3/p+1/fC16H28NO2/h17H/q+1
InChI_3D	1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(19)15(13-18)17-14/h5-10,14-19H,2-4,11-13H2,1H3/p+1/b6-5+,8-7+,10-9+/t14-,15-,16-/m1/s1
AuxInfo	1/1/N:12,15,16,13,6,4,2,1,3,5,7,8,14,9,11,10,17,19,18/F:m/rA:47cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s7;s5s7;s8;s10;;s6;s11;s12;s13s15;s9s11;s10;s14;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s17;/rC:-4.2191,1.7846,0;-4.8634,2.5494,0;-3.2346,1.9602,0;-5.8478,2.3738,0;-2.5903,1.1954,0;-6.4921,3.1386,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-10.43,2.4363,0;-7.4766,2.963,0;1.4725,3.1448,0;-9.4455,2.6118,0;-8.461,2.7874,0;0,2.0104,0;2.5912,.7997,0;1.8182,4.0831,0;-4.3892,1.3144,0;-4.6933,3.0196,0;-3.0645,2.4304,0;-6.0179,1.9036,0;-2.7604,.7252,0;-6.322,3.6088,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;-10.3422,1.944,0;-10.5178,2.9285,0;-10.9222,2.3485,0;-7.3888,2.4708,0;-7.5644,3.4552,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.5333,3.1041,0;-9.3577,2.1196,0;-8.3733,2.2952,0;-8.5488,3.2797,0;-.3221,2.3928,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	ChEBI187500_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187500_p7.sdf