CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2826_p7 (860)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey ZBKFZIUKXTWQTP-WDQLHXRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.3332

PSA 43.13

MR 95.9487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.43876

PM7_Total_Energy_ev -3722.74886

PM7_Electronic_Energy_ev -29810.3105

PM7_Dipole_Debye 9.51165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.361

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 334.48

PM7_COSMO_Volue_cubic_ang 394.87

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 11.361

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -7.409

PM7_Electronigativity_ev 7.409

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 6.945000126518218

OPENEYE_Name 4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenol

SMILES c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)O)C

InChI 1/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/fC19H24NO3/h20H/q+1

InChI_3D 1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,13,14,19,5,6,9,7,10,8,15,11,12,20,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;;;;s9s15;s14s15s16;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-.7809,4.2186,0;.5501,5.3315,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.441,5.1645,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8653,-.5013,0;-1.5181,1.8794,0;-.3073,2.9776,0;1.6876,4.6456,0;-1.2732,4.1312,0;.7234,5.8005,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.575,5.8457,0;3.9768,.9121,0;

Duplicates ChEBI2826_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	ZBKFZIUKXTWQTP-WDQLHXRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.3332
PSA	43.13
MR	95.9487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.43876
PM7_Total_Energy_ev	-3722.74886
PM7_Electronic_Energy_ev	-29810.3105
PM7_Dipole_Debye	9.51165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.361
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	334.48
PM7_COSMO_Volue_cubic_ang	394.87
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	11.361
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-7.409
PM7_Electronigativity_ev	7.409
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	6.945000126518218
OPENEYE_Name	4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)O)C
InChI	1/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/fC19H24NO3/h20H/q+1
InChI_3D	1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,13,14,19,5,6,9,7,10,8,15,11,12,20,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;;;;s9s15;s14s15s16;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-.7809,4.2186,0;.5501,5.3315,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.441,5.1645,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8653,-.5013,0;-1.5181,1.8794,0;-.3073,2.9776,0;1.6876,4.6456,0;-1.2732,4.1312,0;.7234,5.8005,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.575,5.8457,0;3.9768,.9121,0;
Duplicates	ChEBI2826_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p7.sdf