CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31505_p7 (9499)

Formula C₂₃H₂₆NO₃

MW 364.46

InChIKey NALOMJPIDNQZKW-LLAUJBQRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 3.79

logP 5.3732

PSA 66.3

MR 114.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.94551

PM7_Total_Energy_ev -4241.9505

PM7_Electronic_Energy_ev -37203.71975

PM7_Dipole_Debye 13.75734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.593

PM7_LUMO_Energy_ev -3.332

PM7_COSMO_Area_square_ang 369.25

PM7_COSMO_Volue_cubic_ang 450.3

PM7_Electron_Affinity_ev 3.332

PM7_Ionization_Energy_ev 10.593

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -6.9625

PM7_Electronigativity_ev 6.9625

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 6.6762713469219115

OPENEYE_Name (1~{R},3~{R})-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol

SMILES c1cc2c(c(c1)O)c(cc(c2c3ccc(c4c3CC([NH2+]C4C)C)O)C)OC

Canonical_SMILES COc1cc(C)c(c2c1c(O)ccc2)c1ccc(c2c1C[C@@H](C)[NH2+][C@@H]2C)O

InChI 1/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/fC23H26NO3/h24H/q+1

InChI_3D 1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1

AuxInfo 1/1/N:20,22,21,23,1,2,4,3,5,6,17,13,19,18,9,7,11,14,15,16,10,12,8,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s7;s3;d7s9;d9;s11;d6s10;d4s8;s5d12;s6d8;s11;s12;s17;s13;s18;s19;;s18s19;s14;s15;s16s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s24;/rC:3.4756,-2.7463,0;2.6059,-2.2417,0;;3.4794,-3.752,0;0,1.0089,0;.0046,-3.7628,0;1.7399,-2.7528,0;1.7423,-3.7585,0;.8707,-.4993,0;.8726,-2.2493,0;1.7371,0,0;1.7414,1.0089,0;.0022,-2.7571,0;2.6134,-4.253,0;.8707,1.5185,0;.8775,-4.2606,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8656,-2.2601,0;1.9711,2.2797,0;5.2055,.2877,0;.0173,-5.7639,0;3.4848,1.0014,0;2.6174,-5.253,0;.8707,3.2685,0;.8814,-5.2606,0;3.9084,-2.4959,0;2.604,-1.7417,0;-.4326,-.2506,0;3.913,-4.001,0;-.4338,1.2576,0;-.4274,-4.0144,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-1.1141,-2.6939,0;-.6171,-1.8262,0;-1.2995,-2.0116,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-.2344,-5.3319,0;.2689,-6.196,0;-.4148,-6.0156,0;3.6585,1.4703,0;2.1855,-5.5047,0;.4377,3.5185,0;3.9768,.9121,0;

Duplicates ChEBI31505_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.sdf

Formula	C₂₃H₂₆NO₃
MW	364.46
InChIKey	NALOMJPIDNQZKW-LLAUJBQRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	3.79
logP	5.3732
PSA	66.3
MR	114.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.94551
PM7_Total_Energy_ev	-4241.9505
PM7_Electronic_Energy_ev	-37203.71975
PM7_Dipole_Debye	13.75734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.593
PM7_LUMO_Energy_ev	-3.332
PM7_COSMO_Area_square_ang	369.25
PM7_COSMO_Volue_cubic_ang	450.3
PM7_Electron_Affinity_ev	3.332
PM7_Ionization_Energy_ev	10.593
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-6.9625
PM7_Electronigativity_ev	6.9625
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	6.6762713469219115
OPENEYE_Name	(1~{R},3~{R})-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol
SMILES	c1cc2c(c(c1)O)c(cc(c2c3ccc(c4c3CC([NH2+]C4C)C)O)C)OC
Canonical_SMILES	COc1cc(C)c(c2c1c(O)ccc2)c1ccc(c2c1C[C@@H](C)[NH2+][C@@H]2C)O
InChI	1/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/fC23H26NO3/h24H/q+1
InChI_3D	1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1
AuxInfo	1/1/N:20,22,21,23,1,2,4,3,5,6,17,13,19,18,9,7,11,14,15,16,10,12,8,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s7;s3;d7s9;d9;s11;d6s10;d4s8;s5d12;s6d8;s11;s12;s17;s13;s18;s19;;s18s19;s14;s15;s16s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s24;/rC:3.4756,-2.7463,0;2.6059,-2.2417,0;;3.4794,-3.752,0;0,1.0089,0;.0046,-3.7628,0;1.7399,-2.7528,0;1.7423,-3.7585,0;.8707,-.4993,0;.8726,-2.2493,0;1.7371,0,0;1.7414,1.0089,0;.0022,-2.7571,0;2.6134,-4.253,0;.8707,1.5185,0;.8775,-4.2606,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8656,-2.2601,0;1.9711,2.2797,0;5.2055,.2877,0;.0173,-5.7639,0;3.4848,1.0014,0;2.6174,-5.253,0;.8707,3.2685,0;.8814,-5.2606,0;3.9084,-2.4959,0;2.604,-1.7417,0;-.4326,-.2506,0;3.913,-4.001,0;-.4338,1.2576,0;-.4274,-4.0144,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-1.1141,-2.6939,0;-.6171,-1.8262,0;-1.2995,-2.0116,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-.2344,-5.3319,0;.2689,-6.196,0;-.4148,-6.0156,0;3.6585,1.4703,0;2.1855,-5.5047,0;.4377,3.5185,0;3.9768,.9121,0;
Duplicates	ChEBI31505_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31505_p7.sdf