CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28611_p7 (8304)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey FVEMXQCEJGGXJB-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 26.48086

PM7_Total_Energy_ev -3868.05201

PM7_Electronic_Energy_ev -29781.67022

PM7_Dipole_Debye 10.11331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.427

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 327.29

PM7_COSMO_Volue_cubic_ang 382.13

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 11.427

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 6.82206718691705

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

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

Canonical_SMILES COc1ccc(cc1O)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)OC

InChI 1/C18H21NO4/c1-22-17-4-3-11(8-15(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/c1-22-17-4-3-11(8-15(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-/m0/s1

AuxInfo 1/1/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,12,10,9,11,19,21,20,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s19;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;0,1.0089,0;;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-1.5857,5.1733,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8675,1.5063,0;1.3747,5.7049,0;-.6013,5.3495,0;-.8653,-.5013,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.2998,1.2551,0;1.0534,6.088,0;3.9768,.9121,0;

Duplicates ChEBI28611_p7;ChEBI28658_p7;ChEBI46816_s0_p7;ChEBI143273;ChEBI193126;ChEBI194517_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	FVEMXQCEJGGXJB-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	26.48086
PM7_Total_Energy_ev	-3868.05201
PM7_Electronic_Energy_ev	-29781.67022
PM7_Dipole_Debye	10.11331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.427
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	327.29
PM7_COSMO_Volue_cubic_ang	382.13
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	11.427
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	6.82206718691705
OPENEYE_Name	(1~{S})-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH2+]2)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)OC
InChI	1/C18H21NO4/c1-22-17-4-3-11(8-15(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/c1-22-17-4-3-11(8-15(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-/m0/s1
AuxInfo	1/1/N:16,17,1,2,13,14,18,5,3,4,8,6,7,15,12,10,9,11,19,21,20,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;s8s15;s14s15;s10;s12;s9s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s19;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;0,1.0089,0;;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-1.5857,5.1733,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8675,1.5063,0;1.3747,5.7049,0;-.6013,5.3495,0;-.8653,-.5013,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.2998,1.2551,0;1.0534,6.088,0;3.9768,.9121,0;
Duplicates	ChEBI28611_p7;ChEBI28658_p7;ChEBI46816_s0_p7;ChEBI143273;ChEBI193126;ChEBI194517_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28611_p7.sdf