CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107520 (8033)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey KKSDBHAZXICQLM-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.5629

PSA 83.48

MR 120.783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.59263

PM7_Total_Energy_ev -4701.75024

PM7_Electronic_Energy_ev -37920.77045

PM7_Dipole_Debye 3.05384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 429.64

PM7_COSMO_Volue_cubic_ang 478.86

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 3.2931403804848114

OPENEYE_Name 4-[4-[[3-(methylamino)acridin-9-yl]amino]phenoxy]butanoic acid

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)OCCCC(=O)O

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)OCCCC(=O)O)cccc1

InChI 1/C24H23N3O3/c1-25-17-10-13-20-22(15-17)27-21-6-3-2-5-19(21)24(20)26-16-8-11-18(12-9-16)30-14-4-7-23(28)29/h2-3,5-6,8-13,15,25H,4,7,14H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C24H23N3O3/c1-25-17-10-13-20-22(15-17)27-21-6-3-2-5-19(21)24(20)26-16-8-11-18(12-9-16)30-14-4-7-23(28)29/h2-3,5-6,8-13,15,25H,4,7,14H2,1H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:21,1,2,23,3,5,22,7,8,6,9,10,4,24,11,16,17,19,12,13,14,15,20,18,27,26,25,28,29,30/E:(8,9)(11,12)(28,29)/F:21,1,2,23,3,5,22,7,8,6,9,10,4,24,11,16,17,19,12,13,14,15,20,18,27,26,25,29,28,30/E:(8,9)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;;s20;s22;s23;s14d15;s16s18;s17s21;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;6.7021,8.6479,0;6.9478,-1.0071,0;6.7048,7.6479,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.5668,9.1502,0;5.8347,9.1456,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;7.2048,7.6492,0;6.2048,7.6466,0;7.2074,6.6492,0;6.2074,6.6466,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;6.0808,-2.0062,0;5.8334,9.6456,0;

Duplicates CHEMBL107520;CHEMBL3249624_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	KKSDBHAZXICQLM-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.5629
PSA	83.48
MR	120.783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.59263
PM7_Total_Energy_ev	-4701.75024
PM7_Electronic_Energy_ev	-37920.77045
PM7_Dipole_Debye	3.05384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	429.64
PM7_COSMO_Volue_cubic_ang	478.86
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	3.2931403804848114
OPENEYE_Name	4-[4-[[3-(methylamino)acridin-9-yl]amino]phenoxy]butanoic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)OCCCC(=O)O
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)OCCCC(=O)O)cccc1
InChI	1/C24H23N3O3/c1-25-17-10-13-20-22(15-17)27-21-6-3-2-5-19(21)24(20)26-16-8-11-18(12-9-16)30-14-4-7-23(28)29/h2-3,5-6,8-13,15,25H,4,7,14H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C24H23N3O3/c1-25-17-10-13-20-22(15-17)27-21-6-3-2-5-19(21)24(20)26-16-8-11-18(12-9-16)30-14-4-7-23(28)29/h2-3,5-6,8-13,15,25H,4,7,14H2,1H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:21,1,2,23,3,5,22,7,8,6,9,10,4,24,11,16,17,19,12,13,14,15,20,18,27,26,25,28,29,30/E:(8,9)(11,12)(28,29)/F:21,1,2,23,3,5,22,7,8,6,9,10,4,24,11,16,17,19,12,13,14,15,20,18,27,26,25,29,28,30/E:(8,9)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;;s20;s22;s23;s14d15;s16s18;s17s21;d20;s20;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;6.7021,8.6479,0;6.9478,-1.0071,0;6.7048,7.6479,0;6.7074,6.6479,0;6.7101,5.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.5668,9.1502,0;5.8347,9.1456,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;7.2048,7.6492,0;6.2048,7.6466,0;7.2074,6.6492,0;6.2074,6.6466,0;7.2101,5.6492,0;6.2101,5.6466,0;2.1628,2.5055,0;6.0808,-2.0062,0;5.8334,9.6456,0;
Duplicates	CHEMBL107520;CHEMBL3249624_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107520.sdf