CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189989_s0_p0 (104097)

Formula C₁₅H₂₉NO

MW 239.4

InChIKey NDGNYHJTNRNBRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.2725

PSA 23.47

MR 77.9638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.11176

PM7_Total_Energy_ev -2716.38762

PM7_Electronic_Energy_ev -20955.00849

PM7_Dipole_Debye 1.66111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev 2.782

PM7_COSMO_Area_square_ang 305.37

PM7_COSMO_Volue_cubic_ang 339.45

PM7_Electron_Affinity_ev -2.782

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 11.156

PM7_Global_Hardness_ev 5.578

PM7_Global_Softness_ev 0.17927572606669057

PM7_Chemical_Potential_ev -2.796

PM7_Electronigativity_ev 2.796

PM7_Back_Donation_Energy_ev -1.3945

PM7_Electrophilicity_ev 0.7007543922552887

OPENEYE_Name 3-[(3~{R},4~{R},5~{S},8~{a}~{R})-3-butyl-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-5-yl]propan-1-ol

SMILES C1CC2CCC(N2C(C1)CCCO)CCCC

Canonical_SMILES CCCC[C@@H]1CC[C@@H]2N1[C@H](CCCO)CCC2

InChI 1/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3

InChI_3D 1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/t13-,14+,15+/m0/s1

AuxInfo 1/0/N:9,12,13,1,14,11,4,2,10,5,3,15,7,8,6,16,17/rA:46cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4;s5;;s7;s8;s9;s11s12;s10;s14;s6s7s8;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8073,-3.6935,0;-.2561,-2.8449,0;4.2093,-2.1935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;-.8985,-3.6113,0;-1.5408,-4.3777,0;1.736,-1.0071,0;-2.1832,-5.1441,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4904,-1.7752,0;6.5573,-4.1266,0;7.0574,-3.2605,0;7.2403,-3.9436,0;.1271,-3.1661,0;-.6393,-2.5237,0;3.9593,-2.6265,0;4.4593,-1.7605,0;6.1913,-2.7605,0;5.6913,-3.6265,0;4.8253,-3.1265,0;5.3253,-2.2605,0;-.5153,-3.9325,0;-1.2817,-3.2901,0;-1.1576,-4.6989,0;-1.924,-4.0565,0;-2.0119,-5.6139,0;

Duplicates ChEBI189989_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.sdf

Formula	C₁₅H₂₉NO
MW	239.4
InChIKey	NDGNYHJTNRNBRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.2725
PSA	23.47
MR	77.9638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.11176
PM7_Total_Energy_ev	-2716.38762
PM7_Electronic_Energy_ev	-20955.00849
PM7_Dipole_Debye	1.66111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	2.782
PM7_COSMO_Area_square_ang	305.37
PM7_COSMO_Volue_cubic_ang	339.45
PM7_Electron_Affinity_ev	-2.782
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	11.156
PM7_Global_Hardness_ev	5.578
PM7_Global_Softness_ev	0.17927572606669057
PM7_Chemical_Potential_ev	-2.796
PM7_Electronigativity_ev	2.796
PM7_Back_Donation_Energy_ev	-1.3945
PM7_Electrophilicity_ev	0.7007543922552887
OPENEYE_Name	3-[(3~{R},4~{R},5~{S},8~{a}~{R})-3-butyl-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-5-yl]propan-1-ol
SMILES	C1CC2CCC(N2C(C1)CCCO)CCCC
Canonical_SMILES	CCCC[C@@H]1CC[C@@H]2N1[C@H](CCCO)CCC2
InChI	1/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3
InChI_3D	1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/t13-,14+,15+/m0/s1
AuxInfo	1/0/N:9,12,13,1,14,11,4,2,10,5,3,15,7,8,6,16,17/rA:46cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4;s5;;s7;s8;s9;s11s12;s10;s14;s6s7s8;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8073,-3.6935,0;-.2561,-2.8449,0;4.2093,-2.1935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;-.8985,-3.6113,0;-1.5408,-4.3777,0;1.736,-1.0071,0;-2.1832,-5.1441,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4904,-1.7752,0;6.5573,-4.1266,0;7.0574,-3.2605,0;7.2403,-3.9436,0;.1271,-3.1661,0;-.6393,-2.5237,0;3.9593,-2.6265,0;4.4593,-1.7605,0;6.1913,-2.7605,0;5.6913,-3.6265,0;4.8253,-3.1265,0;5.3253,-2.2605,0;-.5153,-3.9325,0;-1.2817,-3.2901,0;-1.1576,-4.6989,0;-1.924,-4.0565,0;-2.0119,-5.6139,0;
Duplicates	ChEBI189989_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p0.sdf