CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16718_p7 (5845)

Formula C₁₉H₂₄NO₄

MW 330.4

InChIKey BHLYRWXGMIUIHG-VWHNYJNHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.0388

PSA 63.36

MR 97.9717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.17683

PM7_Total_Energy_ev -4017.89142

PM7_Electronic_Energy_ev -32280.60168

PM7_Dipole_Debye 10.33161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.354

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 340.53

PM7_COSMO_Volue_cubic_ang 405.1

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 11.354

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 7.0471779428644306

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

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

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

InChI 1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/fC19H24NO4/h20H/q+1

InChI_3D 1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,13,14,19,5,3,4,8,6,7,15,12,10,9,11,20,22,21,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;;s8s15;s14s15s16;s10;s12;s9s17;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s20;/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;4.0927,2.6424,0;-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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-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;-1.2998,1.2551,0;1.0534,6.088,0;3.9768,.9121,0;

Duplicates ChEBI16718_p7;ChEBI17428_p7;ChEBI194518_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.sdf

Formula	C₁₉H₂₄NO₄
MW	330.4
InChIKey	BHLYRWXGMIUIHG-VWHNYJNHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.0388
PSA	63.36
MR	97.9717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.17683
PM7_Total_Energy_ev	-4017.89142
PM7_Electronic_Energy_ev	-32280.60168
PM7_Dipole_Debye	10.33161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.354
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	340.53
PM7_COSMO_Volue_cubic_ang	405.1
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	11.354
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	7.0471779428644306
OPENEYE_Name	(1~{S},2~{S})-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H]1[N@@H+](C)CCc2c1cc(O)c(c2)OC
InChI	1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/fC19H24NO4/h20H/q+1
InChI_3D	1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,13,14,19,5,3,4,8,6,7,15,12,10,9,11,20,22,21,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;;s8s15;s14s15s16;s10;s12;s9s17;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s20;/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;4.0927,2.6424,0;-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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-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;-1.2998,1.2551,0;1.0534,6.088,0;3.9768,.9121,0;
Duplicates	ChEBI16718_p7;ChEBI17428_p7;ChEBI194518_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p7.sdf