CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6535_s0_p7 (2879)

Formula C₁₅H₂₄NO₂

MW 250.36

InChIKey GEHUGSUAESFIIV-RTDQOXSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.128

PSA 33.9

MR 79.3907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.88905

PM7_Total_Energy_ev -2937.01891

PM7_Electronic_Energy_ev -21842.30682

PM7_Dipole_Debye 8.51879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.637

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 290.29

PM7_COSMO_Volue_cubic_ang 331.02

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 11.637

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -7.585

PM7_Electronigativity_ev 7.585

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 7.099238030602172

OPENEYE_Name (1~{S},2~{S})-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1c2c(cc(c1OC)O)C([NH+](CC2)C)CC(C)C

Canonical_SMILES COc1cc2CC[N@@H+]([C@H](c2cc1O)CC(C)C)C

InChI 1/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1/fC15H24NO2/h16H/q+1

InChI_3D 1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:10,11,12,13,7,8,14,1,2,15,3,4,9,5,6,16,17,18/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;s7;s4;;;;;s9;s10s11s14;s8s9s12;s5;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;4.0927,2.6424,0;-.8638,-1.5013,0;1.9711,2.2797,0;1.3296,3.0468,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;.946,2.7261,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI6535_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.sdf

Formula	C₁₅H₂₄NO₂
MW	250.36
InChIKey	GEHUGSUAESFIIV-RTDQOXSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.128
PSA	33.9
MR	79.3907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.88905
PM7_Total_Energy_ev	-2937.01891
PM7_Electronic_Energy_ev	-21842.30682
PM7_Dipole_Debye	8.51879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.637
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	290.29
PM7_COSMO_Volue_cubic_ang	331.02
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	11.637
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-7.585
PM7_Electronigativity_ev	7.585
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	7.099238030602172
OPENEYE_Name	(1~{S},2~{S})-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1c2c(cc(c1OC)O)C([NH+](CC2)C)CC(C)C
Canonical_SMILES	COc1cc2CC[N@@H+]([C@H](c2cc1O)CC(C)C)C
InChI	1/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1/fC15H24NO2/h16H/q+1
InChI_3D	1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:10,11,12,13,7,8,14,1,2,15,3,4,9,5,6,16,17,18/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;s7;s4;;;;;s9;s10s11s14;s8s9s12;s5;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;4.0927,2.6424,0;-.8638,-1.5013,0;1.9711,2.2797,0;1.3296,3.0468,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;.946,2.7261,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI6535_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p7.sdf