CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191880_s0_p0 (105602)

Formula C₁₈H₃₁NO₂

MW 293.45

InChIKey DOZWSDZZUHZNRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.8231

PSA 43.7

MR 92.6366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95774

PM7_Total_Energy_ev -3406.70632

PM7_Electronic_Energy_ev -29888.35019

PM7_Dipole_Debye 2.58232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 311.74

PM7_COSMO_Volue_cubic_ang 401.92

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -3.8685

PM7_Electronigativity_ev 3.8685

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 1.6027945003748527

OPENEYE_Name (4~{S},6~{Z},8~{R},8~{a}~{R})-6-[(~{E},2~{R},6~{S})-6-hydroxy-2,5-dimethyl-hept-4-enylidene]-8-methyl-1,2,3,5,7,8~{a}-hexahydroindolizin-8-ol

SMILES C1(=CC(C)CC=C(C)C(C)O)CC(C2CCCN2C1)(C)O

Canonical_SMILES C[C@@H](/C=C/1CN2CCC[C@@H]2[C@](C1)(C)O)C/C=C(/[C@@H](O)C)C

InChI 1/C18H31NO2/c1-13(7-8-14(2)15(3)20)10-16-11-18(4,21)17-6-5-9-19(17)12-16/h8,10,13,15,17,20-21H,5-7,9,11-12H2,1-4H3

InChI_3D 1S/C18H31NO2/c1-13(7-8-14(2)15(3)20)10-16-11-18(4,21)17-6-5-9-19(17)12-16/h8,10,13,15,17,20-21H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13-,15+,17-,18-/m1/s1

AuxInfo 1/0/N:14,12,15,13,7,8,16,3,9,2,5,6,17,4,18,1,10,11,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s1;;s7;s7;s8;s5s10;s4;s11;;;s3;s2s14s16;s4s15;s6s9s10;s11;s18;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s21;/rC:;-1.5143,-.8771,0;-3.5129,-1.8799,0;-4.0141,-1.0146,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;-5.0141,-1.016,0;-.2595,2.8521,0;-.5129,-1.8757,0;-3.0166,.7188,0;-2.5129,-1.8785,0;-1.5129,-1.8771,0;-3.5153,-.1479,0;1.736,-.0013,0;1.5123,2.2785,0;-4.3821,.3509,0;-1.9477,-.6277,0;-3.7623,-2.3133,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;-5.0148,-.516,0;-5.0134,-1.516,0;-5.5141,-1.0167,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-.5136,-1.3757,0;-.5122,-2.3757,0;-.0129,-1.875,0;-3.4499,.9682,0;-2.5832,.4695,0;-2.7672,1.1522,0;-2.5136,-1.3785,0;-2.5122,-2.3785,0;-1.5122,-2.3771,0;-3.082,-.3973,0;1.3422,2.7487,0;-4.3828,.8509,0;

Duplicates ChEBI191880_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.sdf

Formula	C₁₈H₃₁NO₂
MW	293.45
InChIKey	DOZWSDZZUHZNRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.8231
PSA	43.7
MR	92.6366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95774
PM7_Total_Energy_ev	-3406.70632
PM7_Electronic_Energy_ev	-29888.35019
PM7_Dipole_Debye	2.58232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	311.74
PM7_COSMO_Volue_cubic_ang	401.92
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-3.8685
PM7_Electronigativity_ev	3.8685
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	1.6027945003748527
OPENEYE_Name	(4~{S},6~{Z},8~{R},8~{a}~{R})-6-[(~{E},2~{R},6~{S})-6-hydroxy-2,5-dimethyl-hept-4-enylidene]-8-methyl-1,2,3,5,7,8~{a}-hexahydroindolizin-8-ol
SMILES	C1(=CC(C)CC=C(C)C(C)O)CC(C2CCCN2C1)(C)O
Canonical_SMILES	C[C@@H](/C=C/1CN2CCC[C@@H]2[C@](C1)(C)O)C/C=C(/[C@@H](O)C)C
InChI	1/C18H31NO2/c1-13(7-8-14(2)15(3)20)10-16-11-18(4,21)17-6-5-9-19(17)12-16/h8,10,13,15,17,20-21H,5-7,9,11-12H2,1-4H3
InChI_3D	1S/C18H31NO2/c1-13(7-8-14(2)15(3)20)10-16-11-18(4,21)17-6-5-9-19(17)12-16/h8,10,13,15,17,20-21H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13-,15+,17-,18-/m1/s1
AuxInfo	1/0/N:14,12,15,13,7,8,16,3,9,2,5,6,17,4,18,1,10,11,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s1;;s7;s7;s8;s5s10;s4;s11;;;s3;s2s14s16;s4s15;s6s9s10;s11;s18;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s21;/rC:;-1.5143,-.8771,0;-3.5129,-1.8799,0;-4.0141,-1.0146,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;-5.0141,-1.016,0;-.2595,2.8521,0;-.5129,-1.8757,0;-3.0166,.7188,0;-2.5129,-1.8785,0;-1.5129,-1.8771,0;-3.5153,-.1479,0;1.736,-.0013,0;1.5123,2.2785,0;-4.3821,.3509,0;-1.9477,-.6277,0;-3.7623,-2.3133,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;-5.0148,-.516,0;-5.0134,-1.516,0;-5.5141,-1.0167,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-.5136,-1.3757,0;-.5122,-2.3757,0;-.0129,-1.875,0;-3.4499,.9682,0;-2.5832,.4695,0;-2.7672,1.1522,0;-2.5136,-1.3785,0;-2.5122,-2.3785,0;-1.5122,-2.3771,0;-3.082,-.3973,0;1.3422,2.7487,0;-4.3828,.8509,0;
Duplicates	ChEBI191880_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191880_s0_p0.sdf