CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103573_s0_t0 (3680)

Formula C₂₂H₁₆N₂O₄

MW 372.38

InChIKey WCIYXANHYASICQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.0157

PSA 88.85

MR 106.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.264

PM7_Total_Energy_ev -4467.0995

PM7_Electronic_Energy_ev -35810.40709

PM7_Dipole_Debye 5.94304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.933

PM7_COSMO_Area_square_ang 362.92

PM7_COSMO_Volue_cubic_ang 423.41

PM7_Electron_Affinity_ev 1.933

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 4.182652881929128

OPENEYE_Name methyl (2~{S})-2-acridin-9-yl-2-(4-nitrophenyl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(cc4)[N+](=O)[O-])C(=O)OC

Canonical_SMILES COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)c1ccc(cc1)[N](=O)O

InChI 1/C22H16N2O4/c1-28-22(25)20(14-10-12-15(13-11-14)24(26)27)21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-13,20H,1H3

InChI_3D 1S/C22H17N2O4/c1-28-22(25)20(14-10-12-15(13-11-14)24(26)27)21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-13,20H,1H3,(H,26,27)/t20-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,9,10,7,8,11,12,15,19,13,14,17,18,22,16,20,23,24,26,25,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(26,27)/CRV:24.5/rA:44cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;s13d14;d9s13;s10s14;s11d12;;;s15s16s20;s17d18;s19;s24;d20;d24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.458,4.5065,0;1.723,4.5019,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4553,5.5117,0;1.7203,5.5071,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5865,6.0171,0;1.5965,2.254,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.5838,7.0171,0;3.4485,7.5194,0;1.0988,1.3867,0;1.7164,7.5148,0;1.0942,3.1187,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8913,4.257,0;1.291,4.2501,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8884,5.7616,0;1.2859,5.7546,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL103573_s0_t0;CHEMBL103573_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.sdf

Formula	C₂₂H₁₆N₂O₄
MW	372.38
InChIKey	WCIYXANHYASICQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.0157
PSA	88.85
MR	106.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.264
PM7_Total_Energy_ev	-4467.0995
PM7_Electronic_Energy_ev	-35810.40709
PM7_Dipole_Debye	5.94304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.933
PM7_COSMO_Area_square_ang	362.92
PM7_COSMO_Volue_cubic_ang	423.41
PM7_Electron_Affinity_ev	1.933
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	4.182652881929128
OPENEYE_Name	methyl (2~{S})-2-acridin-9-yl-2-(4-nitrophenyl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(cc4)[N+](=O)[O-])C(=O)OC
Canonical_SMILES	COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)c1ccc(cc1)[N](=O)O
InChI	1/C22H16N2O4/c1-28-22(25)20(14-10-12-15(13-11-14)24(26)27)21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-13,20H,1H3
InChI_3D	1S/C22H17N2O4/c1-28-22(25)20(14-10-12-15(13-11-14)24(26)27)21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-13,20H,1H3,(H,26,27)/t20-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,9,10,7,8,11,12,15,19,13,14,17,18,22,16,20,23,24,26,25,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(26,27)/CRV:24.5/rA:44cCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;s13d14;d9s13;s10s14;s11d12;;;s15s16s20;s17d18;s19;s24;d20;d24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.458,4.5065,0;1.723,4.5019,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4553,5.5117,0;1.7203,5.5071,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5865,6.0171,0;1.5965,2.254,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.5838,7.0171,0;3.4485,7.5194,0;1.0988,1.3867,0;1.7164,7.5148,0;1.0942,3.1187,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8913,4.257,0;1.291,4.2501,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8884,5.7616,0;1.2859,5.7546,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL103573_s0_t0;CHEMBL103573_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103573_s0_t0.sdf