CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184690_s0_p0 (99385)

Formula C₁₈H₃₅NO₂

MW 297.48

InChIKey LNSIIDDYOVTXHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.5642

PSA 52.49

MR 93.4523

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.6667

PM7_Total_Energy_ev -3461.93405

PM7_Electronic_Energy_ev -27672.12686

PM7_Dipole_Debye 1.8271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev 2.612

PM7_COSMO_Area_square_ang 370.8

PM7_COSMO_Volue_cubic_ang 414.65

PM7_Electron_Affinity_ev -2.612

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 11.604

PM7_Global_Hardness_ev 5.802

PM7_Global_Softness_ev 0.1723543605653223

PM7_Chemical_Potential_ev -3.19

PM7_Electronigativity_ev 3.19

PM7_Back_Donation_Energy_ev -1.4505

PM7_Electrophilicity_ev 0.8769476042743881

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-3-ol

SMILES C1CC(C2CC(C(NC2C1)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](N2)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

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/t13-,14-,15-,16+,17+,18+/m0/s1

AuxInfo 1/0/N:11,10,13,14,15,1,16,12,2,17,3,4,9,6,18,5,7,8,19,21,20/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8322,1.9391,0;-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;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-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;2.614,2.0125,0;5.5249,-.097,0;-2.1367,-6.0443,0;

Duplicates ChEBI184690_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.sdf

Formula	C₁₈H₃₅NO₂
MW	297.48
InChIKey	LNSIIDDYOVTXHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.5642
PSA	52.49
MR	93.4523
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.6667
PM7_Total_Energy_ev	-3461.93405
PM7_Electronic_Energy_ev	-27672.12686
PM7_Dipole_Debye	1.8271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	2.612
PM7_COSMO_Area_square_ang	370.8
PM7_COSMO_Volue_cubic_ang	414.65
PM7_Electron_Affinity_ev	-2.612
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	11.604
PM7_Global_Hardness_ev	5.802
PM7_Global_Softness_ev	0.1723543605653223
PM7_Chemical_Potential_ev	-3.19
PM7_Electronigativity_ev	3.19
PM7_Back_Donation_Energy_ev	-1.4505
PM7_Electrophilicity_ev	0.8769476042743881
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-3-ol
SMILES	C1CC(C2CC(C(NC2C1)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](N2)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
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/t13-,14-,15-,16+,17+,18+/m0/s1
AuxInfo	1/0/N:11,10,13,14,15,1,16,12,2,17,3,4,9,6,18,5,7,8,19,21,20/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.8322,1.9391,0;-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;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-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;2.614,2.0125,0;5.5249,-.097,0;-2.1367,-6.0443,0;
Duplicates	ChEBI184690_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184690_s0_p0.sdf