CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17079_p0 (6124)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey DAUPWJBRVZCBQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.5216

PSA 73.16

MR 92.54

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.73902

PM7_Total_Energy_ev -3860.80959

PM7_Electronic_Energy_ev -29854.12808

PM7_Dipole_Debye 4.91184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 317.33

PM7_COSMO_Volue_cubic_ang 379.46

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.1150344375595806

OPENEYE_Name 4-[[(1~{S},2~{S})-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]benzene-1,2-diol

SMILES c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)O)O)O

Canonical_SMILES COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)O)O)C

InChI 1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3

InChI_3D 1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,9,12,10,11,19,20,22,21,23/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15s16;s9;s10;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;0,1.0089,0;;.5513,5.3407,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;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;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates ChEBI17079_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	DAUPWJBRVZCBQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.5216
PSA	73.16
MR	92.54
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.73902
PM7_Total_Energy_ev	-3860.80959
PM7_Electronic_Energy_ev	-29854.12808
PM7_Dipole_Debye	4.91184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	317.33
PM7_COSMO_Volue_cubic_ang	379.46
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.1150344375595806
OPENEYE_Name	4-[[(1~{S},2~{S})-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)O)O)O
Canonical_SMILES	COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)O)O)C
InChI	1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3
InChI_3D	1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,9,12,10,11,19,20,22,21,23/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15s16;s9;s10;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;0,1.0089,0;;.5513,5.3407,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;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;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	ChEBI17079_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p0.sdf