CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12779_s0_p0 (10560)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey WZRCQWQRFZITDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.5617

PSA 72.72

MR 81.1467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.33984

PM7_Total_Energy_ev -3266.5299

PM7_Electronic_Energy_ev -22235.50301

PM7_Dipole_Debye 1.43045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 293.83

PM7_COSMO_Volue_cubic_ang 322.66

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.3804894341394696

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

SMILES c1cc(ccc1CC2c3cc(c(cc3CCN2)O)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@H]1NCCc2c1cc(O)c(c2)O

InChI 1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

InChI_3D 1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,14,16,5,6,9,7,10,8,15,11,12,17,18,19,20/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;s9s15;s14s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;/rC:4.0478,4.552,0;5.3723,3.4314,0;4.6971,5.3194,0;6.0216,4.1988,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.6873,5.1467,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3332,5.9101,0;-.8653,-.5013,0;-.8675,1.5063,0;3.5556,4.6401,0;5.5408,2.9606,0;4.5266,5.7894,0;6.5134,4.1085,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1641,6.3806,0;-.8646,-1.0013,0;-1.2998,1.2551,0;

Duplicates DB12779_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	WZRCQWQRFZITDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.5617
PSA	72.72
MR	81.1467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.33984
PM7_Total_Energy_ev	-3266.5299
PM7_Electronic_Energy_ev	-22235.50301
PM7_Dipole_Debye	1.43045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	293.83
PM7_COSMO_Volue_cubic_ang	322.66
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.3804894341394696
OPENEYE_Name	(1~{R})-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H]1NCCc2c1cc(O)c(c2)O
InChI	1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
InChI_3D	1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,14,16,5,6,9,7,10,8,15,11,12,17,18,19,20/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;s9s15;s14s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;/rC:4.0478,4.552,0;5.3723,3.4314,0;4.6971,5.3194,0;6.0216,4.1988,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.6873,5.1467,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3332,5.9101,0;-.8653,-.5013,0;-.8675,1.5063,0;3.5556,4.6401,0;5.5408,2.9606,0;4.5266,5.7894,0;6.5134,4.1085,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1641,6.3806,0;-.8646,-1.0013,0;-1.2998,1.2551,0;
Duplicates	DB12779_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p0.sdf