CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27702_p7 (7769)

Formula C₁₆H₁₈NO₄

MW 288.32

InChIKey ABXZOXDTHTTZJW-VPIBRHNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.4815

PSA 97.53

MR 84.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.52665

PM7_Total_Energy_ev -3569.025

PM7_Electronic_Energy_ev -24867.33898

PM7_Dipole_Debye 6.4151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 300.17

PM7_COSMO_Volue_cubic_ang 335.48

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -7.7745

PM7_Electronigativity_ev 7.7745

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 7.227412441707521

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

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

Canonical_SMILES Oc1cc(ccc1O)C[C@H]1[NH2+]CCc2c1cc(O)c(c2)O

InChI 1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/fC16H18NO4/h17H/q+1

InChI_3D 1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,13,14,16,5,3,4,8,6,7,15,9,12,10,11,17,18,21,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;s8s15;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s21;s17;/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;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.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;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;

Duplicates ChEBI27702_p7;ChEBI28651_p7;ChEBI28770_s0_p7;ChEBI193125

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.sdf

Formula	C₁₆H₁₈NO₄
MW	288.32
InChIKey	ABXZOXDTHTTZJW-VPIBRHNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.4815
PSA	97.53
MR	84.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.52665
PM7_Total_Energy_ev	-3569.025
PM7_Electronic_Energy_ev	-24867.33898
PM7_Dipole_Debye	6.4151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	300.17
PM7_COSMO_Volue_cubic_ang	335.48
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-7.7745
PM7_Electronigativity_ev	7.7745
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	7.227412441707521
OPENEYE_Name	(1~{R})-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH2+]2)O)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)C[C@H]1[NH2+]CCc2c1cc(O)c(c2)O
InChI	1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/fC16H18NO4/h17H/q+1
InChI_3D	1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,13,14,16,5,3,4,8,6,7,15,9,12,10,11,17,18,21,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;s8s15;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s21;s17;/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;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.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;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;
Duplicates	ChEBI27702_p7;ChEBI28651_p7;ChEBI28770_s0_p7;ChEBI193125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p7.sdf