CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15944_s0_p7 (5286)

Formula C₁₇H₂₀NO₄

MW 302.35

InChIKey RHMGJTZOFARRHB-CNNXDYMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.7845

PSA 86.53

MR 88.6014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.5098

PM7_Total_Energy_ev -3718.62601

PM7_Electronic_Energy_ev -26796.31429

PM7_Dipole_Debye 6.41021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.673

PM7_LUMO_Energy_ev -3.454

PM7_COSMO_Area_square_ang 319.44

PM7_COSMO_Volue_cubic_ang 357.51

PM7_Electron_Affinity_ev 3.454

PM7_Ionization_Energy_ev 11.673

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 6.960278896459423

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

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

Canonical_SMILES COc1cc2CC[NH2+][C@@H](c2cc1O)Cc1ccc(c(c1)O)O

InChI 1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/fC17H20NO4/h18H/q+1

InChI_3D 1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,21,20,22/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;s8s15;s14s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s18;/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;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;-.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;

Duplicates ChEBI15944_s0_p7;ChEBI27460_p7;ChEBI57578_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.sdf

Formula	C₁₇H₂₀NO₄
MW	302.35
InChIKey	RHMGJTZOFARRHB-CNNXDYMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.7845
PSA	86.53
MR	88.6014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.5098
PM7_Total_Energy_ev	-3718.62601
PM7_Electronic_Energy_ev	-26796.31429
PM7_Dipole_Debye	6.41021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.673
PM7_LUMO_Energy_ev	-3.454
PM7_COSMO_Area_square_ang	319.44
PM7_COSMO_Volue_cubic_ang	357.51
PM7_Electron_Affinity_ev	3.454
PM7_Ionization_Energy_ev	11.673
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	6.960278896459423
OPENEYE_Name	4-[[(1~{R})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH2+]2)OC)O)O)O
Canonical_SMILES	COc1cc2CC[NH2+][C@@H](c2cc1O)Cc1ccc(c(c1)O)O
InChI	1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/fC17H20NO4/h18H/q+1
InChI_3D	1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,21,20,22/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;s8s15;s14s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s18;/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;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;-.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-1.5746,5.8368,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;
Duplicates	ChEBI15944_s0_p7;ChEBI27460_p7;ChEBI57578_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p7.sdf