CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103914_p0_t0 (4034)

Formula C₂₀H₂₂N₄O₄

MW 382.42

InChIKey LJNIDEWFUGGGMV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.934

PSA 104.12

MR 109.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.94948

PM7_Total_Energy_ev -4674.77383

PM7_Electronic_Energy_ev -38496.41362

PM7_Dipole_Debye 5.38243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -2.238

PM7_COSMO_Area_square_ang 392.73

PM7_COSMO_Volue_cubic_ang 454.18

PM7_Electron_Affinity_ev 2.238

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 4.639912034208919

OPENEYE_Name methyl 9-[3-(dimethylamino)propylamino]-1-nitro-acridine-4-carboxylate

SMILES c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])C(=O)OC)NCCCN(C)C

Canonical_SMILES COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N](=O)O

InChI 1/C20H22N4O4/c1-23(2)12-6-11-21-18-13-7-4-5-8-15(13)22-19-14(20(25)28-3)9-10-16(17(18)19)24(26)27/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H23N4O4/c1-23(2)12-6-11-21-18-13-7-4-5-8-15(13)22-19-14(20(25)28-3)9-10-16(17(18)19)24(26)27/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,22)(H,26,27)

AuxInfo 1/1/N:15,16,17,1,2,18,3,5,4,6,19,20,7,9,10,13,8,12,11,14,22,21,23,24,26,25,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:24.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;s7d8;d6s8;s9;;;;;s18;s18;s10d11;s12s19;s15s16s20;s13;s24;d14;d24;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;4.3415,.5094,0;4.3412,-2.5068,0;-.8736,4.4974,0;-1.7356,2.9951,0;3.4736,-4.0059,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2067,-3.0077,0;5.2036,2.7609,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;2.9736,-4.0054,0;3.9736,-4.0064,0;3.4731,-4.5059,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;3.0309,1.7579,0;

Duplicates CHEMBL103914_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.sdf

Formula	C₂₀H₂₂N₄O₄
MW	382.42
InChIKey	LJNIDEWFUGGGMV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.934
PSA	104.12
MR	109.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.94948
PM7_Total_Energy_ev	-4674.77383
PM7_Electronic_Energy_ev	-38496.41362
PM7_Dipole_Debye	5.38243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-2.238
PM7_COSMO_Area_square_ang	392.73
PM7_COSMO_Volue_cubic_ang	454.18
PM7_Electron_Affinity_ev	2.238
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	4.639912034208919
OPENEYE_Name	methyl 9-[3-(dimethylamino)propylamino]-1-nitro-acridine-4-carboxylate
SMILES	c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])C(=O)OC)NCCCN(C)C
Canonical_SMILES	COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N](=O)O
InChI	1/C20H22N4O4/c1-23(2)12-6-11-21-18-13-7-4-5-8-15(13)22-19-14(20(25)28-3)9-10-16(17(18)19)24(26)27/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H23N4O4/c1-23(2)12-6-11-21-18-13-7-4-5-8-15(13)22-19-14(20(25)28-3)9-10-16(17(18)19)24(26)27/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,22)(H,26,27)
AuxInfo	1/1/N:15,16,17,1,2,18,3,5,4,6,19,20,7,9,10,13,8,12,11,14,22,21,23,24,26,25,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:24.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;s7d8;d6s8;s9;;;;;s18;s18;s10d11;s12s19;s15s16s20;s13;s24;d14;d24;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;4.3415,.5094,0;4.3412,-2.5068,0;-.8736,4.4974,0;-1.7356,2.9951,0;3.4736,-4.0059,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2067,-3.0077,0;5.2036,2.7609,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;2.9736,-4.0054,0;3.9736,-4.0064,0;3.4731,-4.5059,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;3.0309,1.7579,0;
Duplicates	CHEMBL103914_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103914_p0_t0.sdf