CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15950_p7 (5293)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey LVVKXRQZSRUVPY-SOJBYYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.0789

PSA 66.3

MR 86.5784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.82366

PM7_Total_Energy_ev -3423.36074

PM7_Electronic_Energy_ev -24595.78041

PM7_Dipole_Debye 7.33602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.661

PM7_LUMO_Energy_ev -3.436

PM7_COSMO_Area_square_ang 313

PM7_COSMO_Volue_cubic_ang 348.13

PM7_Electron_Affinity_ev 3.436

PM7_Ionization_Energy_ev 11.661

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 6.927641610942249

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

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

Canonical_SMILES COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(cc1)O

InChI 1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/fC17H20NO3/h18H/q+1

InChI_3D 1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,13,14,17,5,6,9,7,10,8,15,11,12,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s6;s5d11;s7;s13;s8;;s9s15;s14s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s18;/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;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8675,1.5063,0;-.8653,-.5013,0;-.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;-.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;-1.575,5.8457,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI15950_p7;ChEBI27482_p7;ChEBI57581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	LVVKXRQZSRUVPY-SOJBYYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.0789
PSA	66.3
MR	86.5784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.82366
PM7_Total_Energy_ev	-3423.36074
PM7_Electronic_Energy_ev	-24595.78041
PM7_Dipole_Debye	7.33602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.661
PM7_LUMO_Energy_ev	-3.436
PM7_COSMO_Area_square_ang	313
PM7_COSMO_Volue_cubic_ang	348.13
PM7_Electron_Affinity_ev	3.436
PM7_Ionization_Energy_ev	11.661
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	6.927641610942249
OPENEYE_Name	(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH2+]2)OC)O)O
Canonical_SMILES	COc1cc2CC[NH2+][C@H](c2cc1O)Cc1ccc(cc1)O
InChI	1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/fC17H20NO3/h18H/q+1
InChI_3D	1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,13,14,17,5,6,9,7,10,8,15,11,12,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s6;s5d11;s7;s13;s8;;s9s15;s14s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s18;/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;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8675,1.5063,0;-.8653,-.5013,0;-.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;-.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;-1.575,5.8457,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI15950_p7;ChEBI27482_p7;ChEBI57581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15950_p7.sdf