CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6627_p7 (2954)

Formula C₁₃H₂₂NO₃

MW 240.32

InChIKey LVZCTOQMFLAKLI-UACMFACMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.103

PSA 50.97

MR 70.1235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.18922

PM7_Total_Energy_ev -2959.79103

PM7_Electronic_Energy_ev -20613.61229

PM7_Dipole_Debye 12.60751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.274

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 281.25

PM7_COSMO_Volue_cubic_ang 312.11

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 12.274

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -7.985

PM7_Electronigativity_ev 7.985

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 7.432994287712754

OPENEYE_Name [(1~{S},2~{R},4~{S},8~{R})-2-hydroxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (~{Z})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OCC1C2CCC[NH+]2CC1O)C)C

Canonical_SMILES C/C=C(C(=O)OC[C@H]1[C@@H](O)C[N@H+]2[C@@H]1CCC2)/C

InChI 1/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/p+1/fC13H22NO3/h14H/q+1

InChI_3D 1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/p+1/b9-3-/t10-,11-,12+/m1/s1

AuxInfo 1/1/N:11,12,1,4,5,6,7,13,2,8,9,10,3,14,16,15,17/F:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;s4;;;s5s8;s7s8;s1;s2;s8;s6s7s9;d3;s10;s3s13;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s14;/rC:.8436,4.4681,0;.2595,3.6565,0;.6704,2.7448,0;;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;3.079,.0148,0;.4327,5.3798,0;-.7354,3.7565,0;2.0763,1.7331,0;1.5417,-.4924,0;.0863,1.9331,0;4.3741,1.1917,0;1.6654,2.6448,0;1.3411,4.4181,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;3.4521,-.3181,0;.8886,5.5853,0;-.0231,5.1744,0;.2273,5.8357,0;-.7854,3.259,0;-.6854,4.254,0;-1.2329,3.8065,0;2.5322,1.9385,0;1.6205,1.5276,0;4.8503,1.0394,0;1.1358,-.2005,0;

Duplicates ChEBI6627_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.sdf

Formula	C₁₃H₂₂NO₃
MW	240.32
InChIKey	LVZCTOQMFLAKLI-UACMFACMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.103
PSA	50.97
MR	70.1235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.18922
PM7_Total_Energy_ev	-2959.79103
PM7_Electronic_Energy_ev	-20613.61229
PM7_Dipole_Debye	12.60751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.274
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	281.25
PM7_COSMO_Volue_cubic_ang	312.11
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	12.274
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-7.985
PM7_Electronigativity_ev	7.985
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	7.432994287712754
OPENEYE_Name	[(1~{S},2~{R},4~{S},8~{R})-2-hydroxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (~{Z})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OCC1C2CCC[NH+]2CC1O)C)C
Canonical_SMILES	C/C=C(C(=O)OC[C@H]1[C@@H](O)C[N@H+]2[C@@H]1CCC2)/C
InChI	1/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/p+1/fC13H22NO3/h14H/q+1
InChI_3D	1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/p+1/b9-3-/t10-,11-,12+/m1/s1
AuxInfo	1/1/N:11,12,1,4,5,6,7,13,2,8,9,10,3,14,16,15,17/F:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;s4;;;s5s8;s7s8;s1;s2;s8;s6s7s9;d3;s10;s3s13;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s14;/rC:.8436,4.4681,0;.2595,3.6565,0;.6704,2.7448,0;;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;3.079,.0148,0;.4327,5.3798,0;-.7354,3.7565,0;2.0763,1.7331,0;1.5417,-.4924,0;.0863,1.9331,0;4.3741,1.1917,0;1.6654,2.6448,0;1.3411,4.4181,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;3.4521,-.3181,0;.8886,5.5853,0;-.0231,5.1744,0;.2273,5.8357,0;-.7854,3.259,0;-.6854,4.254,0;-1.2329,3.8065,0;2.5322,1.9385,0;1.6205,1.5276,0;4.8503,1.0394,0;1.1358,-.2005,0;
Duplicates	ChEBI6627_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6627_p7.sdf