CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2707_p0 (780)

Formula C₂₅H₂₉NO₄

MW 407.51

InChIKey XUFOYASAFNKRRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.4706

PSA 59.95

MR 124.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.07663

PM7_Total_Energy_ev -4828.56109

PM7_Electronic_Energy_ev -44793.73221

PM7_Dipole_Debye 1.94962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 408.55

PM7_COSMO_Volue_cubic_ang 504.95

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.490288984824699

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

SMILES c1cc2c(c(c1)OC)c(cc(c2c3c4c(c(cc3O)OC)C(NC(C4)C)C)C)OC

Canonical_SMILES COc1cc(O)c(c2c1[C@H](C)N[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

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/t14-,15-/m0/s1

AuxInfo 1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9191,1.2491,0;-1.2987,-.2519,0;

Duplicates ChEBI2707_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.sdf

Formula	C₂₅H₂₉NO₄
MW	407.51
InChIKey	XUFOYASAFNKRRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.4706
PSA	59.95
MR	124.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.07663
PM7_Total_Energy_ev	-4828.56109
PM7_Electronic_Energy_ev	-44793.73221
PM7_Dipole_Debye	1.94962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	408.55
PM7_COSMO_Volue_cubic_ang	504.95
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.490288984824699
OPENEYE_Name	(1~{S},3~{S})-5-(4,5-dimethoxy-2-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILES	c1cc2c(c(c1)OC)c(cc(c2c3c4c(c(cc3O)OC)C(NC(C4)C)C)C)OC
Canonical_SMILES	COc1cc(O)c(c2c1[C@H](C)N[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
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/t14-,15-/m0/s1
AuxInfo	1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9191,1.2491,0;-1.2987,-.2519,0;
Duplicates	ChEBI2707_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2707_p0.sdf