CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2707_p7 (781)

Formula C₂₅H₃₀NO₄

MW 408.52

InChIKey XUFOYASAFNKRRE-STFXJBRZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.6848

PSA 64.53

MR 125.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.09202

PM7_Total_Energy_ev -4836.23682

PM7_Electronic_Energy_ev -45224.72061

PM7_Dipole_Debye 16.48174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.468

PM7_LUMO_Energy_ev -3.182

PM7_COSMO_Area_square_ang 411.32

PM7_COSMO_Volue_cubic_ang 506.94

PM7_Electron_Affinity_ev 3.182

PM7_Ionization_Energy_ev 10.468

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -6.825

PM7_Electronigativity_ev 6.825

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 6.393168405160582

OPENEYE_Name (1~{S},3~{S})-5-(4,5-dimethoxy-2-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol

SMILES c1cc2c(c(c1)OC)c(cc(c2c3c4c(c(cc3O)OC)C([NH2+]C(C4)C)C)C)OC

Canonical_SMILES COc1cc(O)c(c2c1[C@H](C)[NH2+][C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC

InChI 1/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/fC25H30NO4/h26H/q+1

InChI_3D 1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/t14-,15-/m0/s1

AuxInfo 1/1/N:20,22,21,23,24,25,1,2,3,4,17,5,12,19,18,6,10,15,13,14,16,8,11,9,7,26,27,28,29,30/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s6;d6;s8;d9;s10;d4s8;d3s7;s4d7;d5s9;s5d11;s10;s11;s17;s12;s18;s19;;;;s18s19;s15;s13s23;s14s24;s16s25;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s26;/rC:-1.7294,-2.7518,0;-.8607,-2.2454,0;-1.731,-3.7575,0;1.7438,-3.7609,0;0,1.0089,0;.0064,-2.7546,0;.006,-3.7603,0;.8726,-2.2493,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;1.7441,-2.7552,0;-.8639,-4.2567,0;.8719,-4.2606,0;;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6108,-2.2563,0;1.9711,2.2797,0;5.2055,.2877,0;-1.7329,-5.755,0;1.7354,-5.7621,0;.0047,3.0185,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8659,-5.2567,0;.8702,-5.2606,0;.8707,2.5185,0;-2.1628,-2.5024,0;-.8599,-1.7454,0;-2.1641,-4.0075,0;2.1763,-4.0116,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;2.3613,-1.823,0;2.8602,-2.6897,0;3.0441,-2.0069,0;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;-1.4837,-6.1885,0;-1.982,-5.3216,0;-2.1664,-6.0042,0;1.9861,-5.3295,0;1.4846,-6.1947,0;2.168,-6.0128,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.6585,1.4703,0;-1.2987,-.2519,0;3.9768,.9121,0;

Duplicates ChEBI2707_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.sdf

Formula	C₂₅H₃₀NO₄
MW	408.52
InChIKey	XUFOYASAFNKRRE-STFXJBRZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.6848
PSA	64.53
MR	125.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.09202
PM7_Total_Energy_ev	-4836.23682
PM7_Electronic_Energy_ev	-45224.72061
PM7_Dipole_Debye	16.48174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.468
PM7_LUMO_Energy_ev	-3.182
PM7_COSMO_Area_square_ang	411.32
PM7_COSMO_Volue_cubic_ang	506.94
PM7_Electron_Affinity_ev	3.182
PM7_Ionization_Energy_ev	10.468
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-6.825
PM7_Electronigativity_ev	6.825
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	6.393168405160582
OPENEYE_Name	(1~{S},3~{S})-5-(4,5-dimethoxy-2-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol
SMILES	c1cc2c(c(c1)OC)c(cc(c2c3c4c(c(cc3O)OC)C([NH2+]C(C4)C)C)C)OC
Canonical_SMILES	COc1cc(O)c(c2c1[C@H](C)[NH2+][C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC
InChI	1/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/fC25H30NO4/h26H/q+1
InChI_3D	1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/t14-,15-/m0/s1
AuxInfo	1/1/N:20,22,21,23,24,25,1,2,3,4,17,5,12,19,18,6,10,15,13,14,16,8,11,9,7,26,27,28,29,30/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s6;d6;s8;d9;s10;d4s8;d3s7;s4d7;d5s9;s5d11;s10;s11;s17;s12;s18;s19;;;;s18s19;s15;s13s23;s14s24;s16s25;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s26;/rC:-1.7294,-2.7518,0;-.8607,-2.2454,0;-1.731,-3.7575,0;1.7438,-3.7609,0;0,1.0089,0;.0064,-2.7546,0;.006,-3.7603,0;.8726,-2.2493,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;1.7441,-2.7552,0;-.8639,-4.2567,0;.8719,-4.2606,0;;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6108,-2.2563,0;1.9711,2.2797,0;5.2055,.2877,0;-1.7329,-5.755,0;1.7354,-5.7621,0;.0047,3.0185,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8659,-5.2567,0;.8702,-5.2606,0;.8707,2.5185,0;-2.1628,-2.5024,0;-.8599,-1.7454,0;-2.1641,-4.0075,0;2.1763,-4.0116,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;2.3613,-1.823,0;2.8602,-2.6897,0;3.0441,-2.0069,0;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;-1.4837,-6.1885,0;-1.982,-5.3216,0;-2.1664,-6.0042,0;1.9861,-5.3295,0;1.4846,-6.1947,0;2.168,-6.0128,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.6585,1.4703,0;-1.2987,-.2519,0;3.9768,.9121,0;
Duplicates	ChEBI2707_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p7.sdf