CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105778_p0_t1 (6010)

Formula C₂₄H₂₀N₃O₃

MW 398.44

InChIKey NVQXQRJMWPIZFM-MHIUKZQSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 5.2532

PSA 91.32

MR 119.457

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.99437

PM7_Total_Energy_ev -4663.68394

PM7_Electronic_Energy_ev -37119.14065

PM7_Dipole_Debye 36.70483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.596

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 418.3

PM7_COSMO_Volue_cubic_ang 472.16

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 4.596

PM7_Energy_Gap_ev 4.565

PM7_Global_Hardness_ev 2.2825

PM7_Global_Softness_ev 0.43811610076670315

PM7_Chemical_Potential_ev -2.3135

PM7_Electronigativity_ev 2.3135

PM7_Back_Donation_Energy_ev -0.570625

PM7_Electrophilicity_ev 1.1724605147864184

OPENEYE_Name 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoate

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C24H21N3O3/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/fC24H20N3O3/h25-26H/q-1

InChI_3D 1S/C24H21N3O3/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)

AuxInfo 1/1/N:22,1,2,3,7,5,6,23,9,10,8,4,24,11,20,14,17,18,12,13,15,16,21,19,27,26,25,29,28,30/E:(6,7)(9,10)(29,30)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s20;s14;s21s23;s15d16;s17s19;s18s20;s21;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;8.4421,5.6525,0;7.8134,-1.508,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.4395,6.6525,0;6.9489,-.0071,0;9.3095,5.1548,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.4616,5.0802,0;6.9639,4.2156,0;7.8286,4.7179,0;7.3263,5.5826,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL105778_p0_t1;CHEMBL105778_p7_t1;CHEMBL1204319_m2_p0_t1;CHEMBL1204319_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.sdf

Formula	C₂₄H₂₀N₃O₃
MW	398.44
InChIKey	NVQXQRJMWPIZFM-MHIUKZQSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	5.2532
PSA	91.32
MR	119.457
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.99437
PM7_Total_Energy_ev	-4663.68394
PM7_Electronic_Energy_ev	-37119.14065
PM7_Dipole_Debye	36.70483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.596
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	418.3
PM7_COSMO_Volue_cubic_ang	472.16
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	4.596
PM7_Energy_Gap_ev	4.565
PM7_Global_Hardness_ev	2.2825
PM7_Global_Softness_ev	0.43811610076670315
PM7_Chemical_Potential_ev	-2.3135
PM7_Electronigativity_ev	2.3135
PM7_Back_Donation_Energy_ev	-0.570625
PM7_Electrophilicity_ev	1.1724605147864184
OPENEYE_Name	3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoate
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C24H21N3O3/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/fC24H20N3O3/h25-26H/q-1
InChI_3D	1S/C24H21N3O3/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)
AuxInfo	1/1/N:22,1,2,3,7,5,6,23,9,10,8,4,24,11,20,14,17,18,12,13,15,16,21,19,27,26,25,29,28,30/E:(6,7)(9,10)(29,30)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s20;s14;s21s23;s15d16;s17s19;s18s20;s21;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;8.4421,5.6525,0;7.8134,-1.508,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.4395,6.6525,0;6.9489,-.0071,0;9.3095,5.1548,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.4616,5.0802,0;6.9639,4.2156,0;7.8286,4.7179,0;7.3263,5.5826,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL105778_p0_t1;CHEMBL105778_p7_t1;CHEMBL1204319_m2_p0_t1;CHEMBL1204319_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p0_t1.sdf