CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184690_s0_p7 (99386)

Formula C₁₈H₃₆NO₂

MW 298.49

InChIKey LNSIIDDYOVTXHK-PZALSCPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 6

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 3.9

logP 3.7784

PSA 57.07

MR 94.415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.05193

PM7_Total_Energy_ev -3469.28493

PM7_Electronic_Energy_ev -28079.1138

PM7_Dipole_Debye 20.28608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.057

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 372.36

PM7_COSMO_Volue_cubic_ang 418.4

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 12.057

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -7.792

PM7_Electronigativity_ev 7.792

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 7.11785041031653

OPENEYE_Name (2~{S},3~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(5~{S})-5-hydroxyoctyl]-2-methyl-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium-3-ol

SMILES C1CC(C2CC(C([NH2+]C2C1)C)O)CCCCC(CCC)O

Canonical_SMILES CCC[C@@H](CCCC[C@H]1CCC[C@@H]2[C@@H]1C[C@@H](O)[C@@H]([NH2+]2)C)O

InChI 1/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/p+1/fC18H36NO2/h19H/q+1

InChI_3D 1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/p+1/t13-,14-,15-,16+,17+,18+/m0/s1

AuxInfo 1/1/N:11,10,13,14,15,1,16,12,2,17,3,4,9,6,18,5,7,8,19,21,20/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s5;s3s5;s4;s8;s9;;s6;s11;s12;s14;s13;s15;s16s17;s7s9;s8;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s19;/rC:0,1.0089,0;;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;4.0927,2.6424,0;-4.7424,-7.2117,0;-.2519,-1.8418,0;-4.1009,-6.4446,0;-.8934,-2.6089,0;-1.5349,-3.376,0;-3.4594,-5.6774,0;-2.1764,-4.1432,0;-2.8179,-4.9103,0;2.6125,1.5125,0;5.2055,.2877,0;-2.0507,-5.5518,0;-.4922,.9211,0;-.1729,1.4781,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;1.3047,.2511,0;1.1923,-.8822,0;2.174,.7581,0;3.6487,-.4782,0;3.9768,.9121,0;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;-5.1259,-6.8909,0;-4.3588,-7.5324,0;-5.0631,-7.5953,0;.1317,-2.1625,0;-.6355,-1.521,0;-3.7173,-6.7653,0;-4.4844,-6.1238,0;-.5098,-2.9297,0;-1.277,-2.2882,0;-1.1513,-3.6968,0;-1.9185,-3.0553,0;-3.0758,-5.9982,0;-3.8429,-5.3567,0;-1.7928,-4.4639,0;-2.5599,-3.8224,0;-3.2014,-4.5896,0;2.2918,1.8961,0;5.5249,-.097,0;-2.1367,-6.0443,0;2.9355,1.8942,0;

Duplicates ChEBI184690_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.sdf

Formula	C₁₈H₃₆NO₂
MW	298.49
InChIKey	LNSIIDDYOVTXHK-PZALSCPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	6
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	3.9
logP	3.7784
PSA	57.07
MR	94.415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.05193
PM7_Total_Energy_ev	-3469.28493
PM7_Electronic_Energy_ev	-28079.1138
PM7_Dipole_Debye	20.28608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.057
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	372.36
PM7_COSMO_Volue_cubic_ang	418.4
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	12.057
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-7.792
PM7_Electronigativity_ev	7.792
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	7.11785041031653
OPENEYE_Name	(2~{S},3~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(5~{S})-5-hydroxyoctyl]-2-methyl-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium-3-ol
SMILES	C1CC(C2CC(C([NH2+]C2C1)C)O)CCCCC(CCC)O
Canonical_SMILES	CCC[C@@H](CCCC[C@H]1CCC[C@@H]2[C@@H]1C[C@@H](O)[C@@H]([NH2+]2)C)O
InChI	1/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/p+1/fC18H36NO2/h19H/q+1
InChI_3D	1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/p+1/t13-,14-,15-,16+,17+,18+/m0/s1
AuxInfo	1/1/N:11,10,13,14,15,1,16,12,2,17,3,4,9,6,18,5,7,8,19,21,20/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s5;s3s5;s4;s8;s9;;s6;s11;s12;s14;s13;s15;s16s17;s7s9;s8;s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s19;/rC:0,1.0089,0;;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;4.0927,2.6424,0;-4.7424,-7.2117,0;-.2519,-1.8418,0;-4.1009,-6.4446,0;-.8934,-2.6089,0;-1.5349,-3.376,0;-3.4594,-5.6774,0;-2.1764,-4.1432,0;-2.8179,-4.9103,0;2.6125,1.5125,0;5.2055,.2877,0;-2.0507,-5.5518,0;-.4922,.9211,0;-.1729,1.4781,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;1.3047,.2511,0;1.1923,-.8822,0;2.174,.7581,0;3.6487,-.4782,0;3.9768,.9121,0;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;-5.1259,-6.8909,0;-4.3588,-7.5324,0;-5.0631,-7.5953,0;.1317,-2.1625,0;-.6355,-1.521,0;-3.7173,-6.7653,0;-4.4844,-6.1238,0;-.5098,-2.9297,0;-1.277,-2.2882,0;-1.1513,-3.6968,0;-1.9185,-3.0553,0;-3.0758,-5.9982,0;-3.8429,-5.3567,0;-1.7928,-4.4639,0;-2.5599,-3.8224,0;-3.2014,-4.5896,0;2.2918,1.8961,0;5.5249,-.097,0;-2.1367,-6.0443,0;2.9355,1.8942,0;
Duplicates	ChEBI184690_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p7.sdf