CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105778_p7_t0 (6011)

Formula C₂₄H₂₁N₃O₃

MW 399.45

InChIKey NVQXQRJMWPIZFM-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.8163

PSA 106.04

MR 119.097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.15585

PM7_Total_Energy_ev -4673.50081

PM7_Electronic_Energy_ev -37715.26313

PM7_Dipole_Debye 41.0131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.576

PM7_LUMO_Energy_ev -2.994

PM7_COSMO_Area_square_ang 414.83

PM7_COSMO_Volue_cubic_ang 473.09

PM7_Electron_Affinity_ev 2.994

PM7_Ionization_Energy_ev 6.576

PM7_Energy_Gap_ev 3.582

PM7_Global_Hardness_ev 1.791

PM7_Global_Softness_ev 0.5583472920156337

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.44775

PM7_Electrophilicity_ev 6.392022613065326

OPENEYE_Name 3-[4-[(3-acetamido-10~{H}-acridin-9-ylidene)ammonio]phenyl]propanoate

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)CCC(=O)[O-])c4ccc(cc4[nH]2)NC(=O)C

Canonical_SMILES OC(=O)CCc1ccc(cc1)/[NH]=c/1c2ccccc2[nH]c2c1ccc(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)/f/h25-27H

InChI_3D 1S/C24H22N3O3/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/h2-7,9-12,14,26-27H,8,13H2,1H3,(H,25,28)(H,29,30)/b26-24+

AuxInfo 1/1/N:22,1,2,3,9,5,6,23,7,8,10,4,24,11,20,14,15,18,12,13,16,17,21,19,27,25,26,28,29,30/E:(6,7)(9,10)(29,30)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;;;s20;s14;s21s23;s15w19;s16s17;s18s20;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;s27;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;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;2.5965,2.2567,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9489,-.0071,0;9.3095,5.1548,0;8.4395,6.6525,0;-.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;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;5.6486,.2525,0;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;2.6033,-2.0046,0;6.0808,-2.0062,0;2.1628,2.5055,0;

Duplicates CHEMBL105778_p7_t0;CHEMBL1204319_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.sdf

Formula	C₂₄H₂₁N₃O₃
MW	399.45
InChIKey	NVQXQRJMWPIZFM-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.8163
PSA	106.04
MR	119.097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.15585
PM7_Total_Energy_ev	-4673.50081
PM7_Electronic_Energy_ev	-37715.26313
PM7_Dipole_Debye	41.0131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.576
PM7_LUMO_Energy_ev	-2.994
PM7_COSMO_Area_square_ang	414.83
PM7_COSMO_Volue_cubic_ang	473.09
PM7_Electron_Affinity_ev	2.994
PM7_Ionization_Energy_ev	6.576
PM7_Energy_Gap_ev	3.582
PM7_Global_Hardness_ev	1.791
PM7_Global_Softness_ev	0.5583472920156337
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.44775
PM7_Electrophilicity_ev	6.392022613065326
OPENEYE_Name	3-[4-[(3-acetamido-10~{H}-acridin-9-ylidene)ammonio]phenyl]propanoate
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)CCC(=O)[O-])c4ccc(cc4[nH]2)NC(=O)C
Canonical_SMILES	OC(=O)CCc1ccc(cc1)/[NH]=c/1c2ccccc2[nH]c2c1ccc(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)/f/h25-27H
InChI_3D	1S/C24H22N3O3/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/h2-7,9-12,14,26-27H,8,13H2,1H3,(H,25,28)(H,29,30)/b26-24+
AuxInfo	1/1/N:22,1,2,3,9,5,6,23,7,8,10,4,24,11,20,14,15,18,12,13,16,17,21,19,27,25,26,28,29,30/E:(6,7)(9,10)(29,30)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;;;s20;s14;s21s23;s15w19;s16s17;s18s20;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;s27;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;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;2.5965,2.2567,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9489,-.0071,0;9.3095,5.1548,0;8.4395,6.6525,0;-.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;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;5.6486,.2525,0;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;2.6033,-2.0046,0;6.0808,-2.0062,0;2.1628,2.5055,0;
Duplicates	CHEMBL105778_p7_t0;CHEMBL1204319_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105778_p7_t0.sdf