CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31213_p7 (9207)

Formula C₂₆H₃₂NO₄

MW 422.54

InChIKey BHQAJMGEYYHIGV-SPCICDTRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.6361

PSA 52.36

MR 130.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.13988

PM7_Total_Energy_ev -4986.05695

PM7_Electronic_Energy_ev -47905.61578

PM7_Dipole_Debye 17.98193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -3.27

PM7_COSMO_Area_square_ang 423.85

PM7_COSMO_Volue_cubic_ang 530.97

PM7_Electron_Affinity_ev 3.27

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -6.66

PM7_Electronigativity_ev 6.66

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 6.54212389380531

OPENEYE_Name 2-[(1~{R},2~{R},3~{S})-6,8-dimethoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol

SMILES c1cc2cc(c(c(c2c(c1)OC)O)c3c(cc4c(c3OC)C([NH+](C(C4)C)C)C)OC)C

Canonical_SMILES COc1cc2C[C@H](C)[N@H+]([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C

InChI 1/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/fC26H32NO4/h27H/q+1

InChI_3D 1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1

AuxInfo 1/1/N:20,22,21,23,24,25,26,1,2,3,4,17,5,12,19,18,6,10,13,14,8,11,7,9,15,16,27,28,29,30,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s8;d5;s10;s4d8;d3s7;s5d9;d7s8;s9d11;s10;s11;s17;s12;s18;s19;;;;;s18s19s23;s15;s13s24;s14s25;s16s26;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;s26;s26;s28;s27;/rC:-4.996,2.8722,0;-4.1297,3.3827,0;-4.9929,1.8665,0;-2.3964,3.3869,0;.8707,-.4993,0;-3.2602,2.8775,0;-3.2558,1.8719,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-1.5225,2.8851,0;-4.1235,1.3714,0;;-2.3876,1.3756,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.6582,3.388,0;1.9711,2.2797,0;5.2055,.2877,0;3.8322,1.9391,0;-4.9854,-.131,0;-.8638,-1.5013,0;1.7367,3.7685,0;3.4848,1.0014,0;-2.3846,.3756,0;-4.1207,.3714,0;-.8653,-.5013,0;.8707,3.2685,0;-5.4305,3.1196,0;-4.1312,3.8827,0;-5.4248,1.6146,0;-2.3993,3.8869,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-.9096,3.8202,0;-.4067,2.9558,0;-.226,3.6394,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-5.2366,.3013,0;-4.7342,-.5633,0;-5.4177,-.3822,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.8169,.1244,0;3.9768,.9121,0;

Duplicates ChEBI31213_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.sdf

Formula	C₂₆H₃₂NO₄
MW	422.54
InChIKey	BHQAJMGEYYHIGV-SPCICDTRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.6361
PSA	52.36
MR	130.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.13988
PM7_Total_Energy_ev	-4986.05695
PM7_Electronic_Energy_ev	-47905.61578
PM7_Dipole_Debye	17.98193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-3.27
PM7_COSMO_Area_square_ang	423.85
PM7_COSMO_Volue_cubic_ang	530.97
PM7_Electron_Affinity_ev	3.27
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-6.66
PM7_Electronigativity_ev	6.66
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	6.54212389380531
OPENEYE_Name	2-[(1~{R},2~{R},3~{S})-6,8-dimethoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol
SMILES	c1cc2cc(c(c(c2c(c1)OC)O)c3c(cc4c(c3OC)C([NH+](C(C4)C)C)C)OC)C
Canonical_SMILES	COc1cc2C[C@H](C)[N@H+]([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C
InChI	1/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/fC26H32NO4/h27H/q+1
InChI_3D	1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1
AuxInfo	1/1/N:20,22,21,23,24,25,26,1,2,3,4,17,5,12,19,18,6,10,13,14,8,11,7,9,15,16,27,28,29,30,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s8;d5;s10;s4d8;d3s7;s5d9;d7s8;s9d11;s10;s11;s17;s12;s18;s19;;;;;s18s19s23;s15;s13s24;s14s25;s16s26;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;s26;s26;s28;s27;/rC:-4.996,2.8722,0;-4.1297,3.3827,0;-4.9929,1.8665,0;-2.3964,3.3869,0;.8707,-.4993,0;-3.2602,2.8775,0;-3.2558,1.8719,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-1.5225,2.8851,0;-4.1235,1.3714,0;;-2.3876,1.3756,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.6582,3.388,0;1.9711,2.2797,0;5.2055,.2877,0;3.8322,1.9391,0;-4.9854,-.131,0;-.8638,-1.5013,0;1.7367,3.7685,0;3.4848,1.0014,0;-2.3846,.3756,0;-4.1207,.3714,0;-.8653,-.5013,0;.8707,3.2685,0;-5.4305,3.1196,0;-4.1312,3.8827,0;-5.4248,1.6146,0;-2.3993,3.8869,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-.9096,3.8202,0;-.4067,2.9558,0;-.226,3.6394,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-5.2366,.3013,0;-4.7342,-.5633,0;-5.4177,-.3822,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.8169,.1244,0;3.9768,.9121,0;
Duplicates	ChEBI31213_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p7.sdf