CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17079_p7 (6125)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey DAUPWJBRVZCBQB-MLICYWNLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.7358

PSA 74.36

MR 93.5027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.92653

PM7_Total_Energy_ev -3868.30005

PM7_Electronic_Energy_ev -30205.46818

PM7_Dipole_Debye 10.43056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.63

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 321.76

PM7_COSMO_Volue_cubic_ang 385.27

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 11.63

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -7.6125

PM7_Electronigativity_ev 7.6125

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 7.2122160858743

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

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)O)O

Canonical_SMILES COc1cc2CC[N@@H+]([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/p+1/fC18H22NO4/h19H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,9,12,10,11,19,20,22,21,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.0927,2.6424,0;-.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;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;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;

Duplicates ChEBI17079_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	DAUPWJBRVZCBQB-MLICYWNLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.7358
PSA	74.36
MR	93.5027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.92653
PM7_Total_Energy_ev	-3868.30005
PM7_Electronic_Energy_ev	-30205.46818
PM7_Dipole_Debye	10.43056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.63
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	321.76
PM7_COSMO_Volue_cubic_ang	385.27
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	11.63
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-7.6125
PM7_Electronigativity_ev	7.6125
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	7.2122160858743
OPENEYE_Name	4-[[(1~{S},2~{S})-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)O)O
Canonical_SMILES	COc1cc2CC[N@@H+]([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/p+1/fC18H22NO4/h19H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,9,12,10,11,19,20,22,21,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.0927,2.6424,0;-.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;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;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;
Duplicates	ChEBI17079_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17079_p7.sdf