CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12779_s0_p7 (10561)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey WZRCQWQRFZITDX-OKJWYHEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.7759

PSA 77.3

MR 82.1094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.84275

PM7_Total_Energy_ev -3273.75964

PM7_Electronic_Energy_ev -22713.44568

PM7_Dipole_Debye 6.73204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.954

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 325.92

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 11.954

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -7.7655

PM7_Electronigativity_ev 7.7655

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 7.198637967052644

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

SMILES c1cc(ccc1CC2c3cc(c(cc3CC[NH2+]2)O)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@H]1[NH2+]CCc2c1cc(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/p+1/fC16H18NO3/h17H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8653,-.5013,0;-.8675,1.5063,0;-.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;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.575,5.8457,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates DB12779_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	WZRCQWQRFZITDX-OKJWYHEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.7759
PSA	77.3
MR	82.1094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.84275
PM7_Total_Energy_ev	-3273.75964
PM7_Electronic_Energy_ev	-22713.44568
PM7_Dipole_Debye	6.73204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.954
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	325.92
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	11.954
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-7.7655
PM7_Electronigativity_ev	7.7655
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	7.198637967052644
OPENEYE_Name	(1~{R})-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH2+]2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H]1[NH2+]CCc2c1cc(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/p+1/fC16H18NO3/h17H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8653,-.5013,0;-.8675,1.5063,0;-.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;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.575,5.8457,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	DB12779_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12779_s0_p7.sdf