CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27702_p0 (7768)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey ABXZOXDTHTTZJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.2673

PSA 92.95

MR 83.1697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.51584

PM7_Total_Energy_ev -3561.6794

PM7_Electronic_Energy_ev -24350.69627

PM7_Dipole_Debye 2.477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 302.43

PM7_COSMO_Volue_cubic_ang 333.87

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.4098156157049377

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

SMILES c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O

Canonical_SMILES Oc1cc(ccc1O)C[C@H]1NCCc2c1cc(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

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/t12-/m1/s1

AuxInfo 1/0/N:1,2,13,14,16,5,3,4,8,6,7,15,9,12,10,11,17,18,21,19,20/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/rC:4.0519,4.5535,0;4.6945,5.3197,0;.8707,-.4993,0;.8707,1.5185,0;5.3782,3.4347,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.684,5.1426,0;;0,1.0089,0;6.0308,4.1992,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3265,5.9088,0;-.8653,-.5013,0;-.8675,1.5063,0;7.0152,4.023,0;3.5597,4.6416,0;4.5241,5.7898,0;.8712,-.9993,0;.8707,2.0185,0;5.5466,2.964,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1554,6.3786,0;-.8646,-1.0013,0;-1.2998,1.2551,0;7.3376,4.4051,0;

Duplicates ChEBI27702_p0;ChEBI28651_p0;ChEBI28770_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	ABXZOXDTHTTZJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.2673
PSA	92.95
MR	83.1697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.51584
PM7_Total_Energy_ev	-3561.6794
PM7_Electronic_Energy_ev	-24350.69627
PM7_Dipole_Debye	2.477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	302.43
PM7_COSMO_Volue_cubic_ang	333.87
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.4098156157049377
OPENEYE_Name	(1~{R})-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)C[C@H]1NCCc2c1cc(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
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/t12-/m1/s1
AuxInfo	1/0/N:1,2,13,14,16,5,3,4,8,6,7,15,9,12,10,11,17,18,21,19,20/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/rC:4.0519,4.5535,0;4.6945,5.3197,0;.8707,-.4993,0;.8707,1.5185,0;5.3782,3.4347,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.684,5.1426,0;;0,1.0089,0;6.0308,4.1992,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3265,5.9088,0;-.8653,-.5013,0;-.8675,1.5063,0;7.0152,4.023,0;3.5597,4.6416,0;4.5241,5.7898,0;.8712,-.9993,0;.8707,2.0185,0;5.5466,2.964,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1554,6.3786,0;-.8646,-1.0013,0;-1.2998,1.2551,0;7.3376,4.4051,0;
Duplicates	ChEBI27702_p0;ChEBI28651_p0;ChEBI28770_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27702_p0.sdf