CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3366_p0 (1205)

Formula C₂₁H₂₅NO₅

MW 371.43

InChIKey GSPIMPLJQOCBFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.02

PSA 60.39

MR 106.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.56015

PM7_Total_Energy_ev -4577.91714

PM7_Electronic_Energy_ev -37939.70263

PM7_Dipole_Debye 2.16668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 376.51

PM7_COSMO_Volue_cubic_ang 437.45

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.10944544239042

OPENEYE_Name (7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-1-ol

SMILES c1cc(c(c2c1CC3c4c(cc(c(c4O)OC)OC)CCN3C2)OC)OC

Canonical_SMILES COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC

InChI 1/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3

InChI_3D 1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,20,21,1,2,14,16,13,3,15,4,5,6,17,8,9,7,11,10,12,22,23,24,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s5;s2;s3;s6d8;d7;d9s11;s4;s5;s6;s14;s7s13;;;;;s15s16s17;s11;s8s18;s9s19;s10s20;s12s21;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-.874,.5136,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;.8796,1.4921,0;-4.3765,-5.2487,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.2688,.8989,0;-6.9809,-3.0014,0;.8705,.4921,0;-5.243,-4.7496,0;-.8652,1.5136,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.626,-5.682,0;-4.1269,-4.8154,0;-3.9432,-5.4982,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-3.7033,.6517,0;

Duplicates ChEBI3366_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.sdf

Formula	C₂₁H₂₅NO₅
MW	371.43
InChIKey	GSPIMPLJQOCBFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.02
PSA	60.39
MR	106.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.56015
PM7_Total_Energy_ev	-4577.91714
PM7_Electronic_Energy_ev	-37939.70263
PM7_Dipole_Debye	2.16668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	376.51
PM7_COSMO_Volue_cubic_ang	437.45
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.10944544239042
OPENEYE_Name	(7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-1-ol
SMILES	c1cc(c(c2c1CC3c4c(cc(c(c4O)OC)OC)CCN3C2)OC)OC
Canonical_SMILES	COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC
InChI	1/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3
InChI_3D	1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,20,21,1,2,14,16,13,3,15,4,5,6,17,8,9,7,11,10,12,22,23,24,25,26,27/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s5;s2;s3;s6d8;d7;d9s11;s4;s5;s6;s14;s7s13;;;;;s15s16s17;s11;s8s18;s9s19;s10s20;s12s21;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-.874,.5136,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;.8796,1.4921,0;-4.3765,-5.2487,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.2688,.8989,0;-6.9809,-3.0014,0;.8705,.4921,0;-5.243,-4.7496,0;-.8652,1.5136,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.626,-5.682,0;-4.1269,-4.8154,0;-3.9432,-5.4982,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-3.7033,.6517,0;
Duplicates	ChEBI3366_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3366_p0.sdf