CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17048_s0_p7 (6103)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey WQTCGADWPORGNB-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 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.0875

PSA 75.53

MR 93.0704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.08013

PM7_Total_Energy_ev -3868.17428

PM7_Electronic_Energy_ev -28801.55925

PM7_Dipole_Debye 6.14465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.586

PM7_LUMO_Energy_ev -3.365

PM7_COSMO_Area_square_ang 337.89

PM7_COSMO_Volue_cubic_ang 377.8

PM7_Electron_Affinity_ev 3.365

PM7_Ionization_Energy_ev 11.586

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -7.4755

PM7_Electronigativity_ev 7.4755

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 6.797603728256903

OPENEYE_Name (1~{R})-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC[NH2+]2)OC)O)OC)O

Canonical_SMILES COc1cc2CC[NH2+][C@@H](c2cc1O)Cc1ccc(c(c1)OC)O

InChI 1/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/fC18H22NO4/h19H/q+1

InChI_3D 1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:17,16,1,2,13,14,18,5,3,4,8,6,7,15,9,10,12,11,19,20,21,23,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s19;/rC:1.1908,4.5618,0;.5527,5.3318,0;.8707,-.4993,0;.8707,1.5185,0;-.142,3.4508,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4378,5.1604,0;0,1.0089,0;;-.7901,4.2191,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8638,-1.5013,0;-2.1205,3.11,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0758,5.9304,0;-.8675,1.5063,0;-.8653,-.5013,0;-1.7755,4.0486,0;1.6835,4.6471,0;.7259,5.8009,0;.8712,-.9993,0;.8707,2.0185,0;-.3131,2.981,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.6512,2.9375,0;-2.5898,3.2825,0;-2.293,2.6407,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-.9019,6.3992,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI17048_s0_p7;ChEBI28594_p7;ChEBI57996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	WQTCGADWPORGNB-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	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.0875
PSA	75.53
MR	93.0704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.08013
PM7_Total_Energy_ev	-3868.17428
PM7_Electronic_Energy_ev	-28801.55925
PM7_Dipole_Debye	6.14465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.586
PM7_LUMO_Energy_ev	-3.365
PM7_COSMO_Area_square_ang	337.89
PM7_COSMO_Volue_cubic_ang	377.8
PM7_Electron_Affinity_ev	3.365
PM7_Ionization_Energy_ev	11.586
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-7.4755
PM7_Electronigativity_ev	7.4755
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	6.797603728256903
OPENEYE_Name	(1~{R})-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH2+]2)OC)O)OC)O
Canonical_SMILES	COc1cc2CC[NH2+][C@@H](c2cc1O)Cc1ccc(c(c1)OC)O
InChI	1/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/fC18H22NO4/h19H/q+1
InChI_3D	1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:17,16,1,2,13,14,18,5,3,4,8,6,7,15,9,10,12,11,19,20,21,23,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s19;/rC:1.1908,4.5618,0;.5527,5.3318,0;.8707,-.4993,0;.8707,1.5185,0;-.142,3.4508,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4378,5.1604,0;0,1.0089,0;;-.7901,4.2191,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8638,-1.5013,0;-2.1205,3.11,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0758,5.9304,0;-.8675,1.5063,0;-.8653,-.5013,0;-1.7755,4.0486,0;1.6835,4.6471,0;.7259,5.8009,0;.8712,-.9993,0;.8707,2.0185,0;-.3131,2.981,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.6512,2.9375,0;-2.5898,3.2825,0;-2.293,2.6407,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-.9019,6.3992,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI17048_s0_p7;ChEBI28594_p7;ChEBI57996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17048_s0_p7.sdf