CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31503_p0 (9494)

Formula C₂₃H₂₅NO₄

MW 379.45

InChIKey ZQSUAGVTKAZDJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.3429

PSA 81.95

MR 115.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.6133

PM7_Total_Energy_ev -4529.49662

PM7_Electronic_Energy_ev -38964.80591

PM7_Dipole_Debye 0.93013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 380.51

PM7_COSMO_Volue_cubic_ang 457.97

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.8123605117747665

OPENEYE_Name (1~{R},3~{R})-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxy-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

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

Canonical_SMILES OCc1cc(OC)c2c(c1c1ccc3c(c1O)[C@@H](C)N[C@@H](C3)C)cccc2O

InChI 1/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3

InChI_3D 1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1

AuxInfo 1/0/N:21,20,22,1,2,5,4,3,17,6,23,19,18,11,13,7,9,14,15,12,10,8,16,24,27,25,26,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s7;s3;d7s9;s4;d11;d6s10;d5s8;s6d8;d9s12;s11;s12;s17;s18;s19;;s13;s18s19;s14;s16;s23;s15s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s27;/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;3.2584,2.2759,0;5.2055,.2877,0;-4.9936,2.882,0;-2.3905,.376,0;3.4848,1.0014,0;-3.2591,4.8854,0;.8707,2.5185,0;-2.3899,-.624,0;-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;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;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;-1.8905,.3763,0;-2.8905,.3757,0;3.9191,1.2491,0;-3.6921,4.6354,0;1.3037,2.7685,0;-1.9568,-.8738,0;

Duplicates ChEBI31503_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.sdf

Formula	C₂₃H₂₅NO₄
MW	379.45
InChIKey	ZQSUAGVTKAZDJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.3429
PSA	81.95
MR	115.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.6133
PM7_Total_Energy_ev	-4529.49662
PM7_Electronic_Energy_ev	-38964.80591
PM7_Dipole_Debye	0.93013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	380.51
PM7_COSMO_Volue_cubic_ang	457.97
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.8123605117747665
OPENEYE_Name	(1~{R},3~{R})-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxy-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES	c1cc2c(c(c1)O)c(cc(c2c3ccc4c(c3O)C(NC(C4)C)C)CO)OC
Canonical_SMILES	OCc1cc(OC)c2c(c1c1ccc3c(c1O)[C@@H](C)N[C@@H](C3)C)cccc2O
InChI	1/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3
InChI_3D	1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1
AuxInfo	1/0/N:21,20,22,1,2,5,4,3,17,6,23,19,18,11,13,7,9,14,15,12,10,8,16,24,27,25,26,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s7;s3;d7s9;s4;d11;d6s10;d5s8;s6d8;d9s12;s11;s12;s17;s18;s19;;s13;s18s19;s14;s16;s23;s15s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s27;/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;3.2584,2.2759,0;5.2055,.2877,0;-4.9936,2.882,0;-2.3905,.376,0;3.4848,1.0014,0;-3.2591,4.8854,0;.8707,2.5185,0;-2.3899,-.624,0;-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;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;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;-1.8905,.3763,0;-2.8905,.3757,0;3.9191,1.2491,0;-3.6921,4.6354,0;1.3037,2.7685,0;-1.9568,-.8738,0;
Duplicates	ChEBI31503_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p0.sdf