CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31503_p7 (9495)

Formula C₂₃H₂₆NO₄

MW 380.46

InChIKey ZQSUAGVTKAZDJV-GFHSLFOGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.5571

PSA 86.53

MR 115.968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.98665

PM7_Total_Energy_ev -4536.89359

PM7_Electronic_Energy_ev -39410.17159

PM7_Dipole_Debye 19.43368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.532

PM7_LUMO_Energy_ev -3.233

PM7_COSMO_Area_square_ang 382.06

PM7_COSMO_Volue_cubic_ang 460.36

PM7_Electron_Affinity_ev 3.233

PM7_Ionization_Energy_ev 10.532

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -6.8825

PM7_Electronigativity_ev 6.8825

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 6.489766577613372

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

SMILES c1cc2c(c(c1)O)c(cc(c2c3ccc4c(c3O)C([NH2+]C(C4)C)C)CO)OC

Canonical_SMILES OCc1cc(OC)c2c(c1c1ccc3c(c1O)[C@@H](C)[NH2+][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/p+1/fC23H26NO4/h24H/q+1

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/p+1/t12-,13-/m1/s1

AuxInfo 1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.9711,2.2797,0;5.2055,.2877,0;-4.9936,2.882,0;-2.3905,.376,0;3.4848,1.0014,0;-3.2591,4.8854,0;.8707,3.2685,0;-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;2.9355,1.8942,0;3.6487,-.4782,0;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;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;-1.8905,.3763,0;-2.8905,.3757,0;3.6585,1.4703,0;-3.6921,4.6354,0;1.3037,3.5185,0;-1.9568,-.8738,0;3.9768,.9121,0;

Duplicates ChEBI31503_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.sdf

Formula	C₂₃H₂₆NO₄
MW	380.46
InChIKey	ZQSUAGVTKAZDJV-GFHSLFOGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.5571
PSA	86.53
MR	115.968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.98665
PM7_Total_Energy_ev	-4536.89359
PM7_Electronic_Energy_ev	-39410.17159
PM7_Dipole_Debye	19.43368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.532
PM7_LUMO_Energy_ev	-3.233
PM7_COSMO_Area_square_ang	382.06
PM7_COSMO_Volue_cubic_ang	460.36
PM7_Electron_Affinity_ev	3.233
PM7_Ionization_Energy_ev	10.532
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-6.8825
PM7_Electronigativity_ev	6.8825
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	6.489766577613372
OPENEYE_Name	(1~{R},3~{R})-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxy-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol
SMILES	c1cc2c(c(c1)O)c(cc(c2c3ccc4c(c3O)C([NH2+]C(C4)C)C)CO)OC
Canonical_SMILES	OCc1cc(OC)c2c(c1c1ccc3c(c1O)[C@@H](C)[NH2+][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/p+1/fC23H26NO4/h24H/q+1
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/p+1/t12-,13-/m1/s1
AuxInfo	1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.9711,2.2797,0;5.2055,.2877,0;-4.9936,2.882,0;-2.3905,.376,0;3.4848,1.0014,0;-3.2591,4.8854,0;.8707,3.2685,0;-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;2.9355,1.8942,0;3.6487,-.4782,0;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;-4.7435,2.449,0;-5.2437,3.315,0;-5.4266,2.6319,0;-1.8905,.3763,0;-2.8905,.3757,0;3.6585,1.4703,0;-3.6921,4.6354,0;1.3037,3.5185,0;-1.9568,-.8738,0;3.9768,.9121,0;
Duplicates	ChEBI31503_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31503_p7.sdf