CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189814 (2531940)

Formula C₂₀H₂₄N₂O₃

MW 340.42

InChIKey FESKGRITCBZXDG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.1972

PSA 50.8

MR 103.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.86116

PM7_Total_Energy_ev -4038.43574

PM7_Electronic_Energy_ev -32702.64928

PM7_Dipole_Debye 6.70885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 416.83

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.3410465583174

OPENEYE_Name ~{N}-[(5~{S})-5-ethyl-8,9-dimethoxy-6~{H}-phenanthridin-4-yl]propanamide

SMILES c1cc-2c(c(c1)NC(=O)CC)N(Cc3c2cc(c(c3)OC)OC)CC

Canonical_SMILES CCN1Cc2cc(OC)c(cc2c2c1c(ccc2)NC(=O)CC)OC

InChI 1/C20H24N2O3/c1-5-19(23)21-16-9-7-8-14-15-11-18(25-4)17(24-3)10-13(15)12-22(6-2)20(14)16/h7-11H,5-6,12H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H24N2O3/c1-5-19(23)21-16-9-7-8-14-15-11-18(25-4)17(24-3)10-13(15)12-22(6-2)20(14)16/h7-11H,5-6,12H2,1-4H3,(H,21,23)

AuxInfo 1/1/N:15,16,18,17,19,20,1,2,3,5,4,14,8,6,7,10,12,11,13,9,22,21,23,25,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;;s8;;;;;s13s15;s16;s9s14s20;s10s13;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.5098,.866,0;4.5328,-.9029,0;5.0414,-.0275,0;-.9841,1.7425,0;3.0288,1.7326,0;-1.972,3.4815,0;.653,4.1195,0;6.0292,-1.7751,0;6.5446,.833,0;-1.4781,2.612,0;1.1502,3.2519,0;2.0203,1.7335,0;.0159,1.7355,0;-1.4902,.88,0;5.0292,-1.771,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-1.5373,3.7284,0;-2.4068,3.2345,0;-2.219,3.9162,0;.2192,3.8709,0;1.0868,4.3681,0;.4044,4.5533,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;-1.9128,2.365,0;-1.0433,2.8589,0;.7164,3.0032,0;1.584,3.5005,0;.2689,2.1668,0;

Duplicates CHEMBL5189814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.sdf

Formula	C₂₀H₂₄N₂O₃
MW	340.42
InChIKey	FESKGRITCBZXDG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.1972
PSA	50.8
MR	103.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.86116
PM7_Total_Energy_ev	-4038.43574
PM7_Electronic_Energy_ev	-32702.64928
PM7_Dipole_Debye	6.70885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	416.83
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.3410465583174
OPENEYE_Name	~{N}-[(5~{S})-5-ethyl-8,9-dimethoxy-6~{H}-phenanthridin-4-yl]propanamide
SMILES	c1cc-2c(c(c1)NC(=O)CC)N(Cc3c2cc(c(c3)OC)OC)CC
Canonical_SMILES	CCN1Cc2cc(OC)c(cc2c2c1c(ccc2)NC(=O)CC)OC
InChI	1/C20H24N2O3/c1-5-19(23)21-16-9-7-8-14-15-11-18(25-4)17(24-3)10-13(15)12-22(6-2)20(14)16/h7-11H,5-6,12H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H24N2O3/c1-5-19(23)21-16-9-7-8-14-15-11-18(25-4)17(24-3)10-13(15)12-22(6-2)20(14)16/h7-11H,5-6,12H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:15,16,18,17,19,20,1,2,3,5,4,14,8,6,7,10,12,11,13,9,22,21,23,25,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;;s8;;;;;s13s15;s16;s9s14s20;s10s13;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.5098,.866,0;4.5328,-.9029,0;5.0414,-.0275,0;-.9841,1.7425,0;3.0288,1.7326,0;-1.972,3.4815,0;.653,4.1195,0;6.0292,-1.7751,0;6.5446,.833,0;-1.4781,2.612,0;1.1502,3.2519,0;2.0203,1.7335,0;.0159,1.7355,0;-1.4902,.88,0;5.0292,-1.771,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-1.5373,3.7284,0;-2.4068,3.2345,0;-2.219,3.9162,0;.2192,3.8709,0;1.0868,4.3681,0;.4044,4.5533,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;-1.9128,2.365,0;-1.0433,2.8589,0;.7164,3.0032,0;1.584,3.5005,0;.2689,2.1668,0;
Duplicates	CHEMBL5189814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189814.sdf