CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31754_p7 (9750)

Formula C₂₃H₂₆NO₄

MW 380.46

InChIKey JOXWHCNNDTWJPX-GFHSLFOGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 2.9

logP 5.0788

PSA 86.53

MR 116.829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.16565

PM7_Total_Energy_ev -4537.35327

PM7_Electronic_Energy_ev -39839.99808

PM7_Dipole_Debye 15.13887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -3.309

PM7_COSMO_Area_square_ang 381.38

PM7_COSMO_Volue_cubic_ang 458.98

PM7_Electron_Affinity_ev 3.309

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -6.8895

PM7_Electronigativity_ev 6.8895

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 6.628293569333892

OPENEYE_Name (1~{R},3~{R})-5-(4-hydroxy-5-methoxy-7-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,8-diol

SMILES c1cc(c2c(c1c3c4c(c(cc3O)O)C([NH2+]C(C4)C)C)cc(cc2OC)C)O

Canonical_SMILES COc1cc(C)cc2c1c(O)ccc2c1c(O)cc(c2c1C[C@@H](C)[NH2+][C@@H]2C)O

InChI 1/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/fC23H26NO4/h24H/q+1

InChI_3D 1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1

AuxInfo 1/1/N:20,22,21,23,1,2,3,4,17,5,12,19,18,8,6,10,13,16,15,14,11,9,7,24,25,27,26,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s8;d9;s10;d3s4;s2d7;d4s7;d5s9;s5d11;s10;s11;s17;s12;s18;s19;;s18s19;s13;s15;s16;s14s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s24;/rC:1.741,-2.7562,0;1.7421,-3.7619,0;-.8607,-2.2523,0;-1.7327,-3.7634,0;0,1.0089,0;.0052,-2.758,0;.005,-3.7637,0;.8726,-2.2493,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;-1.7325,-2.7577,0;.8747,-4.2606,0;-.8612,-4.2636,0;;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.2487,-1.8839,0;1.9711,2.2797,0;5.2055,.2877,0;-1.7254,-5.7646,0;3.4848,1.0014,0;.8761,-5.2606,0;-.8653,-.5013,0;.8707,3.2685,0;-.86,-5.2636,0;2.1745,-2.507,0;2.175,-4.012,0;-.8599,-1.7523,0;-2.1654,-4.0139,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-2.9991,-1.4507,0;-3.4984,-2.3171,0;-3.6819,-1.6342,0;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;-1.9759,-5.3319,0;-1.4749,-6.1973,0;-2.1581,-6.0151,0;3.6585,1.4703,0;.4435,-5.5112,0;-1.2987,-.2519,0;.4377,3.5185,0;3.9768,.9121,0;

Duplicates ChEBI31754_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.sdf

Formula	C₂₃H₂₆NO₄
MW	380.46
InChIKey	JOXWHCNNDTWJPX-GFHSLFOGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	2.9
logP	5.0788
PSA	86.53
MR	116.829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.16565
PM7_Total_Energy_ev	-4537.35327
PM7_Electronic_Energy_ev	-39839.99808
PM7_Dipole_Debye	15.13887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-3.309
PM7_COSMO_Area_square_ang	381.38
PM7_COSMO_Volue_cubic_ang	458.98
PM7_Electron_Affinity_ev	3.309
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-6.8895
PM7_Electronigativity_ev	6.8895
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	6.628293569333892
OPENEYE_Name	(1~{R},3~{R})-5-(4-hydroxy-5-methoxy-7-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,8-diol
SMILES	c1cc(c2c(c1c3c4c(c(cc3O)O)C([NH2+]C(C4)C)C)cc(cc2OC)C)O
Canonical_SMILES	COc1cc(C)cc2c1c(O)ccc2c1c(O)cc(c2c1C[C@@H](C)[NH2+][C@@H]2C)O
InChI	1/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/fC23H26NO4/h24H/q+1
InChI_3D	1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1
AuxInfo	1/1/N:20,22,21,23,1,2,3,4,17,5,12,19,18,8,6,10,13,16,15,14,11,9,7,24,25,27,26,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s8;d9;s10;d3s4;s2d7;d4s7;d5s9;s5d11;s10;s11;s17;s12;s18;s19;;s18s19;s13;s15;s16;s14s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s24;/rC:1.741,-2.7562,0;1.7421,-3.7619,0;-.8607,-2.2523,0;-1.7327,-3.7634,0;0,1.0089,0;.0052,-2.758,0;.005,-3.7637,0;.8726,-2.2493,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;-1.7325,-2.7577,0;.8747,-4.2606,0;-.8612,-4.2636,0;;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.2487,-1.8839,0;1.9711,2.2797,0;5.2055,.2877,0;-1.7254,-5.7646,0;3.4848,1.0014,0;.8761,-5.2606,0;-.8653,-.5013,0;.8707,3.2685,0;-.86,-5.2636,0;2.1745,-2.507,0;2.175,-4.012,0;-.8599,-1.7523,0;-2.1654,-4.0139,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-2.9991,-1.4507,0;-3.4984,-2.3171,0;-3.6819,-1.6342,0;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;-1.9759,-5.3319,0;-1.4749,-6.1973,0;-2.1581,-6.0151,0;3.6585,1.4703,0;.4435,-5.5112,0;-1.2987,-.2519,0;.4377,3.5185,0;3.9768,.9121,0;
Duplicates	ChEBI31754_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31754_p7.sdf