CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31504_p0 (9496)

Formula C₂₄H₂₇NO₃

MW 377.48

InChIKey MXIZZLBQRBAZEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.462

PSA 50.72

MR 118.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.19901

PM7_Total_Energy_ev -4383.84878

PM7_Electronic_Energy_ev -38594.75798

PM7_Dipole_Debye 1.97257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 389.36

PM7_COSMO_Volue_cubic_ang 470.3

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.4915139560726893

OPENEYE_Name (1~{R},3~{R})-7-(4,5-dimethoxy-2-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

SMILES c1cc2c(c(c1)OC)c(cc(c2c3ccc4c(c3O)C(NC(C4)C)C)C)OC

Canonical_SMILES COc1cccc2c1c(OC)cc(c2c1ccc2c(c1O)[C@@H](C)N[C@@H](C2)C)C

InChI 1/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3

InChI_3D 1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1

AuxInfo 1/0/N:20,22,21,23,24,1,2,5,4,3,6,17,13,19,18,11,7,9,14,15,10,12,8,16,25,26,27,28/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s7;s3;d7s9;s4;d11;d6s10;d5s8;s6d8;d9s12;s11;s12;s17;s13;s18;s19;;;s18s19;s16;s14s23;s15s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:-.6571,4.3857,0;-.651,3.3802,0;;.8707,-.4993,0;-1.5282,4.8883,0;-3.2628,1.8774,0;-1.5245,2.8822,0;-2.3963,3.3837,0;0,1.0089,0;-1.5181,1.8794,0;1.7371,0,0;1.7414,1.0089,0;-2.391,1.376,0;-2.3931,4.3853,0;-3.2616,2.8823,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-2.3905,.376,0;3.2584,2.2759,0;5.2055,.2877,0;-3.2591,5.8854,0;-4.9936,2.882,0;3.4848,1.0014,0;.8707,2.5185,0;-3.2591,4.8854,0;-4.1277,3.3822,0;-.2249,4.6371,0;-.2179,3.1303,0;-.4326,-.2506,0;.8712,-.9993,0;-1.529,5.3883,0;-3.6958,1.6274,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.6487,-.4782,0;-1.8905,.3763,0;-2.8905,.3757,0;-2.3902,-.124,0;2.8767,2.5989,0;3.6401,1.953,0;3.5814,2.6576,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-2.7591,5.8853,0;-3.259,6.3854,0;-3.7591,5.8854,0;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;3.9191,1.2491,0;1.3037,2.7685,0;

Duplicates ChEBI31504_p0;ChEBI66272_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.sdf

Formula	C₂₄H₂₇NO₃
MW	377.48
InChIKey	MXIZZLBQRBAZEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.462
PSA	50.72
MR	118.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.19901
PM7_Total_Energy_ev	-4383.84878
PM7_Electronic_Energy_ev	-38594.75798
PM7_Dipole_Debye	1.97257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	389.36
PM7_COSMO_Volue_cubic_ang	470.3
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.4915139560726893
OPENEYE_Name	(1~{R},3~{R})-7-(4,5-dimethoxy-2-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES	c1cc2c(c(c1)OC)c(cc(c2c3ccc4c(c3O)C(NC(C4)C)C)C)OC
Canonical_SMILES	COc1cccc2c1c(OC)cc(c2c1ccc2c(c1O)[C@@H](C)N[C@@H](C2)C)C
InChI	1/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3
InChI_3D	1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1
AuxInfo	1/0/N:20,22,21,23,24,1,2,5,4,3,6,17,13,19,18,11,7,9,14,15,10,12,8,16,25,26,27,28/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s7;s3;d7s9;s4;d11;d6s10;d5s8;s6d8;d9s12;s11;s12;s17;s13;s18;s19;;;s18s19;s16;s14s23;s15s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:-.6571,4.3857,0;-.651,3.3802,0;;.8707,-.4993,0;-1.5282,4.8883,0;-3.2628,1.8774,0;-1.5245,2.8822,0;-2.3963,3.3837,0;0,1.0089,0;-1.5181,1.8794,0;1.7371,0,0;1.7414,1.0089,0;-2.391,1.376,0;-2.3931,4.3853,0;-3.2616,2.8823,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-2.3905,.376,0;3.2584,2.2759,0;5.2055,.2877,0;-3.2591,5.8854,0;-4.9936,2.882,0;3.4848,1.0014,0;.8707,2.5185,0;-3.2591,4.8854,0;-4.1277,3.3822,0;-.2249,4.6371,0;-.2179,3.1303,0;-.4326,-.2506,0;.8712,-.9993,0;-1.529,5.3883,0;-3.6958,1.6274,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.6487,-.4782,0;-1.8905,.3763,0;-2.8905,.3757,0;-2.3902,-.124,0;2.8767,2.5989,0;3.6401,1.953,0;3.5814,2.6576,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;-2.7591,5.8853,0;-3.259,6.3854,0;-3.7591,5.8854,0;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;3.9191,1.2491,0;1.3037,2.7685,0;
Duplicates	ChEBI31504_p0;ChEBI66272_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31504_p0.sdf