CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5642_p7 (2414)

Formula C₈H₁₄NO₂

MW 156.2

InChIKey HJSJELVDQOXCHO-KWDCTEDMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -0.494

PSA 44.9

MR 45.9653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.98719

PM7_Total_Energy_ev -1941.24131

PM7_Electronic_Energy_ev -10963.40724

PM7_Dipole_Debye 6.02573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.895

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 187.42

PM7_COSMO_Volue_cubic_ang 197.02

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 13.895

PM7_Energy_Gap_ev 9.892

PM7_Global_Hardness_ev 4.946

PM7_Global_Softness_ev 0.2021835826930853

PM7_Chemical_Potential_ev -8.949

PM7_Electronigativity_ev 8.949

PM7_Back_Donation_Energy_ev -1.2365

PM7_Electrophilicity_ev 8.095895774363122

OPENEYE_Name (1~{S},4~{R},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1-ol

SMILES C1=C(C2C(CC[NH+]2C1)O)CO

Canonical_SMILES OCC1=CC[N@@H+]2[C@H]1[C@@H](O)CC2

InChI 1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/fC8H14NO2/h9H/q+1

InChI_3D 1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:1,4,3,5,8,2,7,6,9,11,10/F:m/rA:25cCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s4s6;s2;s3s5s6;s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;2.0602,2.8227,0;-.533,2.813,0;1.1358,-.2005,0;

Duplicates ChEBI5642_p7;ChEBI8821_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.sdf

Formula	C₈H₁₄NO₂
MW	156.2
InChIKey	HJSJELVDQOXCHO-KWDCTEDMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-0.494
PSA	44.9
MR	45.9653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.98719
PM7_Total_Energy_ev	-1941.24131
PM7_Electronic_Energy_ev	-10963.40724
PM7_Dipole_Debye	6.02573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.895
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	187.42
PM7_COSMO_Volue_cubic_ang	197.02
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	13.895
PM7_Energy_Gap_ev	9.892
PM7_Global_Hardness_ev	4.946
PM7_Global_Softness_ev	0.2021835826930853
PM7_Chemical_Potential_ev	-8.949
PM7_Electronigativity_ev	8.949
PM7_Back_Donation_Energy_ev	-1.2365
PM7_Electrophilicity_ev	8.095895774363122
OPENEYE_Name	(1~{S},4~{R},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1-ol
SMILES	C1=C(C2C(CC[NH+]2C1)O)CO
Canonical_SMILES	OCC1=CC[N@@H+]2[C@H]1[C@@H](O)CC2
InChI	1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/fC8H14NO2/h9H/q+1
InChI_3D	1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:1,4,3,5,8,2,7,6,9,11,10/F:m/rA:25cCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s4s6;s2;s3s5s6;s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;2.0602,2.8227,0;-.533,2.813,0;1.1358,-.2005,0;
Duplicates	ChEBI5642_p7;ChEBI8821_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5642_p7.sdf