CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31764_s0_p7 (9759)

Formula C₁₇H₂₀NO₄

MW 302.35

InChIKey VHRSWCTVFBWHKE-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.4328

PSA 85.36

MR 89.0337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.40448

PM7_Total_Energy_ev -3718.63391

PM7_Electronic_Energy_ev -28123.69324

PM7_Dipole_Debye 11.21246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.735

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 303.28

PM7_COSMO_Volue_cubic_ang 363.8

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 11.735

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -7.7165

PM7_Electronigativity_ev 7.7165

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 7.408780919497325

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

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

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

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

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

AuxInfo 1/1/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,22,20,21/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;s8s15;s14s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;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;4.0927,2.6424,0;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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;

Duplicates ChEBI31764_s0_p7;ChEBI193127_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.sdf

Formula	C₁₇H₂₀NO₄
MW	302.35
InChIKey	VHRSWCTVFBWHKE-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.4328
PSA	85.36
MR	89.0337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.40448
PM7_Total_Energy_ev	-3718.63391
PM7_Electronic_Energy_ev	-28123.69324
PM7_Dipole_Debye	11.21246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.735
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	303.28
PM7_COSMO_Volue_cubic_ang	363.8
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	11.735
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-7.7165
PM7_Electronigativity_ev	7.7165
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	7.408780919497325
OPENEYE_Name	(1~{R},2~{R})-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)O)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(O)c(c2)O
InChI	1/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/fC17H20NO4/h18H/q+1
InChI_3D	1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,22,20,21/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;s8s15;s14s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;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;4.0927,2.6424,0;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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;3.9768,.9121,0;
Duplicates	ChEBI31764_s0_p7;ChEBI193127_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p7.sdf