CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6535_s0_p0 (2878)

Formula C₁₅H₂₃NO₂

MW 249.35

InChIKey GEHUGSUAESFIIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.9138

PSA 32.7

MR 78.428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.03665

PM7_Total_Energy_ev -2929.76844

PM7_Electronic_Energy_ev -21472.52927

PM7_Dipole_Debye 1.13921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 288.68

PM7_COSMO_Volue_cubic_ang 327.91

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.046968764623304

OPENEYE_Name (1~{S},2~{S})-1-isobutyl-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1c2c(cc(c1OC)O)C(N(CC2)C)CC(C)C

Canonical_SMILES COc1cc2CCN([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

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/t13-/m0/s1

AuxInfo 1/0/N:10,11,12,13,7,8,14,1,2,15,3,4,9,5,6,16,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;-.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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.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;

Duplicates ChEBI6535_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.sdf

Formula	C₁₅H₂₃NO₂
MW	249.35
InChIKey	GEHUGSUAESFIIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.9138
PSA	32.7
MR	78.428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.03665
PM7_Total_Energy_ev	-2929.76844
PM7_Electronic_Energy_ev	-21472.52927
PM7_Dipole_Debye	1.13921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	288.68
PM7_COSMO_Volue_cubic_ang	327.91
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.046968764623304
OPENEYE_Name	(1~{S},2~{S})-1-isobutyl-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1c2c(cc(c1OC)O)C(N(CC2)C)CC(C)C
Canonical_SMILES	COc1cc2CCN([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
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/t13-/m0/s1
AuxInfo	1/0/N:10,11,12,13,7,8,14,1,2,15,3,4,9,5,6,16,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;-.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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.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;
Duplicates	ChEBI6535_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6535_s0_p0.sdf