CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5894_s0_p0 (2558)

Formula C₁₄H₁₇NO₂

MW 231.29

InChIKey MADRVGBADLFHMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.9519

PSA 30.49

MR 70.7927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.12414

PM7_Total_Energy_ev -2724.56761

PM7_Electronic_Energy_ev -17862.43382

PM7_Dipole_Debye 1.53416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 269.55

PM7_COSMO_Volue_cubic_ang 287.61

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 2.2495953146531926

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

SMILES c1cc2c(c(c1)OCC3CNCCO3)CC=C2

Canonical_SMILES C1CO[C@@H](CN1)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

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/t12-/m0/s1

AuxInfo 1/0/N:8,1,7,2,9,3,10,12,11,14,4,13,5,6,15,16,17/rA:34cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;

Duplicates ChEBI5894_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.sdf

Formula	C₁₄H₁₇NO₂
MW	231.29
InChIKey	MADRVGBADLFHMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.9519
PSA	30.49
MR	70.7927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.12414
PM7_Total_Energy_ev	-2724.56761
PM7_Electronic_Energy_ev	-17862.43382
PM7_Dipole_Debye	1.53416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	269.55
PM7_COSMO_Volue_cubic_ang	287.61
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	2.2495953146531926
OPENEYE_Name	(2~{S})-2-(3~{H}-inden-4-yloxymethyl)morpholine
SMILES	c1cc2c(c(c1)OCC3CNCCO3)CC=C2
Canonical_SMILES	C1CO[C@@H](CN1)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
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/t12-/m0/s1
AuxInfo	1/0/N:8,1,7,2,9,3,10,12,11,14,4,13,5,6,15,16,17/rA:34cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;
Duplicates	ChEBI5894_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5894_s0_p0.sdf