CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3931_p7 (1570)

Formula C₁₇H₂₈NO

MW 262.41

InChIKey UIYRNLNPZZABGX-KGIRZMHPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.6169

PSA 24.67

MR 88.7585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.67254

PM7_Total_Energy_ev -2940.69764

PM7_Electronic_Energy_ev -21112.04267

PM7_Dipole_Debye 12.29193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 344.99

PM7_COSMO_Volue_cubic_ang 368.25

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -7.2455

PM7_Electronigativity_ev 7.2455

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 7.246000034506556

OPENEYE_Name (1~{S},2~{S},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E})-deca-1,3,5,7-tetraenyl]-1,2-dimethyl-piperidin-1-ium-3-ol

SMILES C(=CC=CC1CCC(C([NH+]1C)C)O)C=CC=CCC

Canonical_SMILES CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H]([N@H+]1C)C)O

InChI 1/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/fC17H28NO/h18H/q+1

InChI_3D 1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1

AuxInfo 1/1/N:15,14,16,17,8,6,4,2,1,3,5,7,9,10,13,11,12,18,19/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;s9;s7s9;s10;s12;s13;;;s8s15;s11s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s18;/rC:-4.2551,-.8609,0;-5.2396,-1.0365,0;-3.9149,.0795,0;-5.5798,-1.9768,0;-2.9305,.2551,0;-6.5642,-2.1524,0;-2.5903,1.1954,0;-6.9044,-3.0928,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-8.8733,-3.444,0;-1.1275,3.3488,0;-7.8889,-3.2684,0;0,2.0104,0;2.5912,.7997,0;-3.933,-1.2433,0;-5.5617,-.6541,0;-4.2371,.4619,0;-5.2576,-2.3592,0;-2.6083,-.1273,0;-6.8864,-1.77,0;-2.9125,1.5778,0;-6.5822,-3.4752,0;-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;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-8.7855,-3.9362,0;-8.9611,-2.9517,0;-9.3656,-3.5317,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-7.8011,-3.7606,0;-7.9766,-2.7761,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates ChEBI3931_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.sdf

Formula	C₁₇H₂₈NO
MW	262.41
InChIKey	UIYRNLNPZZABGX-KGIRZMHPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.6169
PSA	24.67
MR	88.7585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.67254
PM7_Total_Energy_ev	-2940.69764
PM7_Electronic_Energy_ev	-21112.04267
PM7_Dipole_Debye	12.29193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	344.99
PM7_COSMO_Volue_cubic_ang	368.25
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-7.2455
PM7_Electronigativity_ev	7.2455
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	7.246000034506556
OPENEYE_Name	(1~{S},2~{S},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E})-deca-1,3,5,7-tetraenyl]-1,2-dimethyl-piperidin-1-ium-3-ol
SMILES	C(=CC=CC1CCC(C([NH+]1C)C)O)C=CC=CCC
Canonical_SMILES	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H]([N@H+]1C)C)O
InChI	1/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/fC17H28NO/h18H/q+1
InChI_3D	1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1
AuxInfo	1/1/N:15,14,16,17,8,6,4,2,1,3,5,7,9,10,13,11,12,18,19/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;s9;s7s9;s10;s12;s13;;;s8s15;s11s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s18;/rC:-4.2551,-.8609,0;-5.2396,-1.0365,0;-3.9149,.0795,0;-5.5798,-1.9768,0;-2.9305,.2551,0;-6.5642,-2.1524,0;-2.5903,1.1954,0;-6.9044,-3.0928,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-8.8733,-3.444,0;-1.1275,3.3488,0;-7.8889,-3.2684,0;0,2.0104,0;2.5912,.7997,0;-3.933,-1.2433,0;-5.5617,-.6541,0;-4.2371,.4619,0;-5.2576,-2.3592,0;-2.6083,-.1273,0;-6.8864,-1.77,0;-2.9125,1.5778,0;-6.5822,-3.4752,0;-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;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-8.7855,-3.9362,0;-8.9611,-2.9517,0;-9.3656,-3.5317,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-7.8011,-3.7606,0;-7.9766,-2.7761,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	ChEBI3931_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3931_p7.sdf