CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196145 (2538899)

Formula C₁₉H₂₂N₂O₃

MW 326.39

InChIKey SGTUASOFLPRREZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

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 3.22

logP 3.8071

PSA 50.8

MR 99.1687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.01324

PM7_Total_Energy_ev -3888.53038

PM7_Electronic_Energy_ev -30744.04699

PM7_Dipole_Debye 6.90165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 345.48

PM7_COSMO_Volue_cubic_ang 396.82

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.36369125891947

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

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

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

InChI 1/C19H22N2O3/c1-5-21-11-13-9-17(23-3)18(24-4)10-15(13)14-7-6-8-16(19(14)21)20-12(2)22/h6-10H,5,11H2,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H22N2O3/c1-5-21-11-13-9-17(23-3)18(24-4)10-15(13)14-7-6-8-16(19(14)21)20-12(2)22/h6-10H,5,11H2,1-4H3,(H,20,22)

AuxInfo 1/1/N:16,15,18,17,19,1,2,3,5,4,14,13,8,6,7,10,12,11,9,21,20,22,24,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;;s8;s13;;;;s16;s9s14s19;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;s21;/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;-1.3546,2.3946,0;3.0288,1.7326,0;-1.8485,3.2641,0;1.0259,3.4688,0;6.0292,-1.7751,0;6.5446,.833,0;1.5231,2.6011,0;2.0203,1.7335,0;-.3546,2.3876,0;-1.8606,1.5321,0;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;-2.2833,3.0171,0;-1.4138,3.5111,0;-2.0955,3.6988,0;.5921,3.2202,0;1.4597,3.7174,0;.7773,3.9026,0;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;1.0893,2.3525,0;1.9569,2.8497,0;-.1016,2.8189,0;

Duplicates CHEMBL5196145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.sdf

Formula	C₁₉H₂₂N₂O₃
MW	326.39
InChIKey	SGTUASOFLPRREZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
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	3.22
logP	3.8071
PSA	50.8
MR	99.1687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.01324
PM7_Total_Energy_ev	-3888.53038
PM7_Electronic_Energy_ev	-30744.04699
PM7_Dipole_Debye	6.90165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	345.48
PM7_COSMO_Volue_cubic_ang	396.82
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.36369125891947
OPENEYE_Name	~{N}-[(5~{S})-5-ethyl-8,9-dimethoxy-6~{H}-phenanthridin-4-yl]acetamide
SMILES	c1cc-2c(c(c1)NC(=O)C)N(Cc3c2cc(c(c3)OC)OC)CC
Canonical_SMILES	CCN1Cc2cc(OC)c(cc2c2c1c(ccc2)NC(=O)C)OC
InChI	1/C19H22N2O3/c1-5-21-11-13-9-17(23-3)18(24-4)10-15(13)14-7-6-8-16(19(14)21)20-12(2)22/h6-10H,5,11H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H22N2O3/c1-5-21-11-13-9-17(23-3)18(24-4)10-15(13)14-7-6-8-16(19(14)21)20-12(2)22/h6-10H,5,11H2,1-4H3,(H,20,22)
AuxInfo	1/1/N:16,15,18,17,19,1,2,3,5,4,14,13,8,6,7,10,12,11,9,21,20,22,24,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;;s8;s13;;;;s16;s9s14s19;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;s21;/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;-1.3546,2.3946,0;3.0288,1.7326,0;-1.8485,3.2641,0;1.0259,3.4688,0;6.0292,-1.7751,0;6.5446,.833,0;1.5231,2.6011,0;2.0203,1.7335,0;-.3546,2.3876,0;-1.8606,1.5321,0;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;-2.2833,3.0171,0;-1.4138,3.5111,0;-2.0955,3.6988,0;.5921,3.2202,0;1.4597,3.7174,0;.7773,3.9026,0;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;1.0893,2.3525,0;1.9569,2.8497,0;-.1016,2.8189,0;
Duplicates	CHEMBL5196145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196145.sdf