CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100215_p7 (241)

Formula C₁₉H₂₁N₂O₃

MW 325.39

InChIKey YRRFKYYTKKXDLQ-DZGFNGOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.1403

PSA 63.75

MR 96.1464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.40533

PM7_Total_Energy_ev -3869.14261

PM7_Electronic_Energy_ev -31418.04555

PM7_Dipole_Debye 14.01976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.83

PM7_LUMO_Energy_ev -3.395

PM7_COSMO_Area_square_ang 326.04

PM7_COSMO_Volue_cubic_ang 400.62

PM7_Electron_Affinity_ev 3.395

PM7_Ionization_Energy_ev 11.83

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -7.6125

PM7_Electronigativity_ev 7.6125

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 6.870202282157677

OPENEYE_Name dimethyl-[2-[[2-(9-oxoxanthen-4-yl)acetyl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(=O)c3cccc(c3o2)CC(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)Cc1cccc2c1oc1ccccc1c2=O)C

InChI 1/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1/fC19H21N2O3/h20-21H/q+1

InChI_3D 1S/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,18,19,17,10,8,9,11,14,13,12,20,21,23,22,24/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;;;;s10s14;;s18;s14s18;s15s16s19;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3401,-3.5068,0;2.4705,-7.0049,0;3.4695,-8.0059,0;4.3412,-2.5068,0;3.4726,-5.0059,0;3.4715,-6.0059,0;3.4736,-4.0059,0;3.4705,-7.0059,0;2.5985,1.5067,0;5.2056,-4.0077,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.471,-6.5049,0;2.47,-7.5049,0;1.9705,-7.0044,0;2.9695,-8.0054,0;3.9695,-8.0064,0;3.469,-8.5059,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.9726,-5.0064,0;2.9726,-5.0054,0;2.9715,-6.0054,0;3.9715,-6.0064,0;3.0408,-3.7555,0;3.9705,-7.0064,0;

Duplicates CHEMBL100215_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.sdf

Formula	C₁₉H₂₁N₂O₃
MW	325.39
InChIKey	YRRFKYYTKKXDLQ-DZGFNGOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.1403
PSA	63.75
MR	96.1464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.40533
PM7_Total_Energy_ev	-3869.14261
PM7_Electronic_Energy_ev	-31418.04555
PM7_Dipole_Debye	14.01976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.83
PM7_LUMO_Energy_ev	-3.395
PM7_COSMO_Area_square_ang	326.04
PM7_COSMO_Volue_cubic_ang	400.62
PM7_Electron_Affinity_ev	3.395
PM7_Ionization_Energy_ev	11.83
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-7.6125
PM7_Electronigativity_ev	7.6125
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	6.870202282157677
OPENEYE_Name	dimethyl-[2-[[2-(9-oxoxanthen-4-yl)acetyl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(=O)c3cccc(c3o2)CC(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)Cc1cccc2c1oc1ccccc1c2=O)C
InChI	1/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1/fC19H21N2O3/h20-21H/q+1
InChI_3D	1S/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,18,19,17,10,8,9,11,14,13,12,20,21,23,22,24/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;;;;s10s14;;s18;s14s18;s15s16s19;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3401,-3.5068,0;2.4705,-7.0049,0;3.4695,-8.0059,0;4.3412,-2.5068,0;3.4726,-5.0059,0;3.4715,-6.0059,0;3.4736,-4.0059,0;3.4705,-7.0059,0;2.5985,1.5067,0;5.2056,-4.0077,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.471,-6.5049,0;2.47,-7.5049,0;1.9705,-7.0044,0;2.9695,-8.0054,0;3.9695,-8.0064,0;3.469,-8.5059,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.9726,-5.0064,0;2.9726,-5.0054,0;2.9715,-6.0054,0;3.9715,-6.0064,0;3.0408,-3.7555,0;3.9705,-7.0064,0;
Duplicates	CHEMBL100215_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.sdf