CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190740 (2532994)

Formula C₂₁H₂₃NO₅

MW 369.42

InChIKey BNJVXKSUTLZTSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.9546

PSA 57.23

MR 104.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.29859

PM7_Total_Energy_ev -4551.22752

PM7_Electronic_Energy_ev -36616.97405

PM7_Dipole_Debye 3.76832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 373.1

PM7_COSMO_Volue_cubic_ang 430.85

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.5699856713658424

OPENEYE_Name (13~{a}~{S})-2,3,10,11-tetramethoxy-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one

SMILES c1c2c(cc(c1OC)OC)CC3c4cc(c(cc4CCN3C2=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CCN1[C@H]2Cc2cc(OC)c(cc2C1=O)OC

InChI 1/C21H23NO5/c1-24-17-8-12-5-6-22-16(14(12)10-19(17)26-3)7-13-9-18(25-2)20(27-4)11-15(13)21(22)23/h8-11,16H,5-7H2,1-4H3

InChI_3D 1S/C21H23NO5/c1-24-17-8-12-5-6-22-16(14(12)10-19(17)26-3)7-13-9-18(25-2)20(27-4)11-15(13)21(22)23/h8-11,16H,5-7H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:20,19,21,18,15,16,14,3,2,4,1,7,6,8,5,17,11,10,12,9,13,22,23,26,25,27,24/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s6;s7;s15;s8s14;;;;;s13s16s17;d13;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-5.2449,-2.9996,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;;-.874,.5136,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;-7.8476,-1.4965,0;.8796,1.4921,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.9809,-3.0014,0;-6.9831,-.994,0;.8705,.4921,0;-.8652,1.5136,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-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;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;

Duplicates CHEMBL5190740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.sdf

Formula	C₂₁H₂₃NO₅
MW	369.42
InChIKey	BNJVXKSUTLZTSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.9546
PSA	57.23
MR	104.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.29859
PM7_Total_Energy_ev	-4551.22752
PM7_Electronic_Energy_ev	-36616.97405
PM7_Dipole_Debye	3.76832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	373.1
PM7_COSMO_Volue_cubic_ang	430.85
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.5699856713658424
OPENEYE_Name	(13~{a}~{S})-2,3,10,11-tetramethoxy-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one
SMILES	c1c2c(cc(c1OC)OC)CC3c4cc(c(cc4CCN3C2=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CCN1[C@H]2Cc2cc(OC)c(cc2C1=O)OC
InChI	1/C21H23NO5/c1-24-17-8-12-5-6-22-16(14(12)10-19(17)26-3)7-13-9-18(25-2)20(27-4)11-15(13)21(22)23/h8-11,16H,5-7H2,1-4H3
InChI_3D	1S/C21H23NO5/c1-24-17-8-12-5-6-22-16(14(12)10-19(17)26-3)7-13-9-18(25-2)20(27-4)11-15(13)21(22)23/h8-11,16H,5-7H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:20,19,21,18,15,16,14,3,2,4,1,7,6,8,5,17,11,10,12,9,13,22,23,26,25,27,24/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s6;s7;s15;s8s14;;;;;s13s16s17;d13;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-5.2449,-2.9996,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;;-.874,.5136,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;-7.8476,-1.4965,0;.8796,1.4921,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.9809,-3.0014,0;-6.9831,-.994,0;.8705,.4921,0;-.8652,1.5136,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-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;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;
Duplicates	CHEMBL5190740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190740.sdf