CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191859_p7 (2534201)

Formula C₁₆H₃₀NO₃

MW 284.42

InChIKey KTOPUQVIAVRONF-LOMJZTQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.0552

PSA 77.3

MR 87.1288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.34314

PM7_Total_Energy_ev -3436.15892

PM7_Electronic_Energy_ev -24583.58262

PM7_Dipole_Debye 15.5349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.541

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 361.68

PM7_COSMO_Volue_cubic_ang 388.25

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 12.541

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -8.269

PM7_Electronigativity_ev 8.269

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 8.002851240636705

OPENEYE_Name (1~{E},3~{E},5~{R},6~{R})-1-[(2~{S},5~{R},6~{S})-5-hydroxy-6-methyl-piperidin-1-ium-2-yl]deca-1,3-diene-5,6-diol

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

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

InChI 1/C16H29NO3/c1-3-4-8-15(19)16(20)9-6-5-7-13-10-11-14(18)12(2)17-13/h5-7,9,12-20H,3-4,8,10-11H2,1-2H3/p+1/fC16H30NO3/h17H/q+1

InChI_3D 1S/C16H29NO3/c1-3-4-8-15(19)16(20)9-6-5-7-13-10-11-14(18)12(2)17-13/h5-7,9,12-20H,3-4,8,10-11H2,1-2H3/p+1/b7-5+,9-6+/t12-,13+,14+,15+,16+/m0/s1

AuxInfo 1/1/N:11,10,12,13,1,2,3,14,4,5,6,9,7,8,16,15,17,18,20,19/F:m/rA:50cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;s3s5;s6;s8;s9;;s11;s12;s13;s4;s14s15;s7s9;s8;s15;s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s17;/rC:-3.2346,1.9602,0;-4.2191,1.7846,0;-2.5903,1.1954,0;-4.8634,2.5494,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-10.7701,1.4959,0;-9.7857,1.6715,0;-8.8012,1.8471,0;-7.8168,2.0226,0;-5.8478,2.3738,0;-6.8323,2.1982,0;0,2.0104,0;2.5912,.7997,0;-6.0234,3.3583,0;-6.6567,1.2138,0;-3.0645,2.4304,0;-4.3892,1.3144,0;-2.7604,.7252,0;-4.6933,3.0196,0;-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;-10.8579,1.9881,0;-10.6824,1.0037,0;-11.2624,1.4081,0;-9.6979,1.1792,0;-9.8735,2.1637,0;-8.7134,1.3548,0;-8.889,2.3393,0;-7.729,1.5304,0;-7.9045,2.5149,0;-5.76,1.8816,0;-6.9201,2.6905,0;-.3221,2.3928,0;2.9122,.4164,0;-5.641,3.6804,0;-7.0391,.8916,0;.3221,2.3928,0;

Duplicates CHEMBL5191859_p7;CHEMBL5209059_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.sdf

Formula	C₁₆H₃₀NO₃
MW	284.42
InChIKey	KTOPUQVIAVRONF-LOMJZTQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.0552
PSA	77.3
MR	87.1288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.34314
PM7_Total_Energy_ev	-3436.15892
PM7_Electronic_Energy_ev	-24583.58262
PM7_Dipole_Debye	15.5349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.541
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	361.68
PM7_COSMO_Volue_cubic_ang	388.25
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	12.541
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-8.269
PM7_Electronigativity_ev	8.269
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	8.002851240636705
OPENEYE_Name	(1~{E},3~{E},5~{R},6~{R})-1-[(2~{S},5~{R},6~{S})-5-hydroxy-6-methyl-piperidin-1-ium-2-yl]deca-1,3-diene-5,6-diol
SMILES	C(=CC1CCC(C([NH2+]1)C)O)C=CC(C(CCCC)O)O
Canonical_SMILES	CCCC[C@H]([C@@H](/C=C/C=C/[C@@H]1CC[C@H]([C@@H]([NH2+]1)C)O)O)O
InChI	1/C16H29NO3/c1-3-4-8-15(19)16(20)9-6-5-7-13-10-11-14(18)12(2)17-13/h5-7,9,12-20H,3-4,8,10-11H2,1-2H3/p+1/fC16H30NO3/h17H/q+1
InChI_3D	1S/C16H29NO3/c1-3-4-8-15(19)16(20)9-6-5-7-13-10-11-14(18)12(2)17-13/h5-7,9,12-20H,3-4,8,10-11H2,1-2H3/p+1/b7-5+,9-6+/t12-,13+,14+,15+,16+/m0/s1
AuxInfo	1/1/N:11,10,12,13,1,2,3,14,4,5,6,9,7,8,16,15,17,18,20,19/F:m/rA:50cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;s3s5;s6;s8;s9;;s11;s12;s13;s4;s14s15;s7s9;s8;s15;s16;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s17;/rC:-3.2346,1.9602,0;-4.2191,1.7846,0;-2.5903,1.1954,0;-4.8634,2.5494,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-10.7701,1.4959,0;-9.7857,1.6715,0;-8.8012,1.8471,0;-7.8168,2.0226,0;-5.8478,2.3738,0;-6.8323,2.1982,0;0,2.0104,0;2.5912,.7997,0;-6.0234,3.3583,0;-6.6567,1.2138,0;-3.0645,2.4304,0;-4.3892,1.3144,0;-2.7604,.7252,0;-4.6933,3.0196,0;-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;-10.8579,1.9881,0;-10.6824,1.0037,0;-11.2624,1.4081,0;-9.6979,1.1792,0;-9.8735,2.1637,0;-8.7134,1.3548,0;-8.889,2.3393,0;-7.729,1.5304,0;-7.9045,2.5149,0;-5.76,1.8816,0;-6.9201,2.6905,0;-.3221,2.3928,0;2.9122,.4164,0;-5.641,3.6804,0;-7.0391,.8916,0;.3221,2.3928,0;
Duplicates	CHEMBL5191859_p7;CHEMBL5209059_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191859_p7.sdf