CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5894_s0_p7 (2559)

Formula C₁₄H₁₈NO₂

MW 232.3

InChIKey MADRVGBADLFHMO-HOGANOCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.1661

PSA 35.07

MR 71.7554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.05822

PM7_Total_Energy_ev -2731.24729

PM7_Electronic_Energy_ev -18169.22392

PM7_Dipole_Debye 21.92962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 272.43

PM7_COSMO_Volue_cubic_ang 291.46

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 6.7

PM7_Global_Hardness_ev 3.35

PM7_Global_Softness_ev 0.29850746268656714

PM7_Chemical_Potential_ev -7.627

PM7_Electronigativity_ev 7.627

PM7_Back_Donation_Energy_ev -0.8375

PM7_Electrophilicity_ev 8.682258059701493

OPENEYE_Name (2~{S})-2-(3~{H}-inden-4-yloxymethyl)morpholin-4-ium

SMILES c1cc2c(c(c1)OCC3C[NH2+]CCO3)CC=C2

Canonical_SMILES C1CO[C@@H](C[NH2+]1)COc1cccc2c1CC=C2

InChI 1/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1/fC14H18NO2/h15H/q+1

InChI_3D 1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:8,1,7,2,9,3,10,12,11,14,4,13,5,6,15,16,17/F:m/rA:35cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5s8;;;s10;s11;s13;s10s11;s12s13;s6s14;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:5.3103,3.157,0;5.6536,4.0969,0;4.3191,2.9862,0;5.0168,4.868,0;4.0244,4.697,0;3.6712,3.7554,0;5.161,5.8648,0;4.2575,6.3098,0;3.5553,5.5881,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;5.6307,2.7732,0;6.1464,4.1815,0;4.1476,2.5166,0;5.6034,6.0977,0;4.1726,6.8026,0;3.1396,5.3102,0;3.2354,5.9724,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.8708,2.8202,0;2.8092,2.4744,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI5894_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.sdf

Formula	C₁₄H₁₈NO₂
MW	232.3
InChIKey	MADRVGBADLFHMO-HOGANOCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.1661
PSA	35.07
MR	71.7554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.05822
PM7_Total_Energy_ev	-2731.24729
PM7_Electronic_Energy_ev	-18169.22392
PM7_Dipole_Debye	21.92962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	272.43
PM7_COSMO_Volue_cubic_ang	291.46
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	6.7
PM7_Global_Hardness_ev	3.35
PM7_Global_Softness_ev	0.29850746268656714
PM7_Chemical_Potential_ev	-7.627
PM7_Electronigativity_ev	7.627
PM7_Back_Donation_Energy_ev	-0.8375
PM7_Electrophilicity_ev	8.682258059701493
OPENEYE_Name	(2~{S})-2-(3~{H}-inden-4-yloxymethyl)morpholin-4-ium
SMILES	c1cc2c(c(c1)OCC3C[NH2+]CCO3)CC=C2
Canonical_SMILES	C1CO[C@@H](C[NH2+]1)COc1cccc2c1CC=C2
InChI	1/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1/fC14H18NO2/h15H/q+1
InChI_3D	1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:8,1,7,2,9,3,10,12,11,14,4,13,5,6,15,16,17/F:m/rA:35cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5s8;;;s10;s11;s13;s10s11;s12s13;s6s14;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:5.3103,3.157,0;5.6536,4.0969,0;4.3191,2.9862,0;5.0168,4.868,0;4.0244,4.697,0;3.6712,3.7554,0;5.161,5.8648,0;4.2575,6.3098,0;3.5553,5.5881,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;5.6307,2.7732,0;6.1464,4.1815,0;4.1476,2.5166,0;5.6034,6.0977,0;4.1726,6.8026,0;3.1396,5.3102,0;3.2354,5.9724,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.8708,2.8202,0;2.8092,2.4744,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI5894_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p7.sdf