CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109020 (9667)

Formula C₂₄H₂₃N₃O₂

MW 385.46

InChIKey RQJRGHJIFLZBSX-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 5.7266

PSA 74.25

MR 119.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.28815

PM7_Total_Energy_ev -4406.98259

PM7_Electronic_Energy_ev -35981.20114

PM7_Dipole_Debye 2.70253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 417.48

PM7_COSMO_Volue_cubic_ang 468.42

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 3.2739480107115533

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

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

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

InChI 1/C24H23N3O2/c1-25-18-13-14-20-22(15-18)27-21-7-3-2-6-19(21)24(20)26-17-11-9-16(10-12-17)5-4-8-23(28)29/h2-3,6-7,9-15,25H,4-5,8H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C24H23N3O2/c1-25-18-13-14-20-22(15-18)27-21-7-3-2-6-19(21)24(20)26-17-11-9-16(10-12-17)5-4-8-23(28)29/h2-3,6-7,9-15,25H,4-5,8H2,1H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:21,1,2,24,22,3,7,23,5,6,9,10,8,4,11,14,17,18,12,13,15,16,20,19,27,26,25,28,29/E:(9,10)(11,12)(28,29)/F:21,1,2,24,22,3,7,23,5,6,9,10,8,4,11,14,17,18,12,13,15,16,20,19,27,26,25,29,28/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s14;s20;s22s23;s15d16;s17s19;s18s21;d20;s20;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;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;9.3068,6.1548,0;6.9478,-1.0071,0;6.7128,4.6479,0;8.4421,5.6525,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;10.1742,5.6572,0;9.3042,7.1548,0;-.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;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.4616,5.0802,0;6.9639,4.2156,0;8.6933,5.2202,0;8.191,6.0849,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;6.0808,-2.0062,0;9.7365,7.406,0;

Duplicates CHEMBL109020;CHEMBL3249625_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.sdf

Formula	C₂₄H₂₃N₃O₂
MW	385.46
InChIKey	RQJRGHJIFLZBSX-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	5.7266
PSA	74.25
MR	119.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.28815
PM7_Total_Energy_ev	-4406.98259
PM7_Electronic_Energy_ev	-35981.20114
PM7_Dipole_Debye	2.70253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	417.48
PM7_COSMO_Volue_cubic_ang	468.42
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	3.2739480107115533
OPENEYE_Name	4-[4-[[3-(methylamino)acridin-9-yl]amino]phenyl]butanoic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)CCCC(=O)O
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)CCCC(=O)O)cccc1
InChI	1/C24H23N3O2/c1-25-18-13-14-20-22(15-18)27-21-7-3-2-6-19(21)24(20)26-17-11-9-16(10-12-17)5-4-8-23(28)29/h2-3,6-7,9-15,25H,4-5,8H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C24H23N3O2/c1-25-18-13-14-20-22(15-18)27-21-7-3-2-6-19(21)24(20)26-17-11-9-16(10-12-17)5-4-8-23(28)29/h2-3,6-7,9-15,25H,4-5,8H2,1H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:21,1,2,24,22,3,7,23,5,6,9,10,8,4,11,14,17,18,12,13,15,16,20,19,27,26,25,28,29/E:(9,10)(11,12)(28,29)/F:21,1,2,24,22,3,7,23,5,6,9,10,8,4,11,14,17,18,12,13,15,16,20,19,27,26,25,29,28/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s14;s20;s22s23;s15d16;s17s19;s18s21;d20;s20;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;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;9.3068,6.1548,0;6.9478,-1.0071,0;6.7128,4.6479,0;8.4421,5.6525,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;10.1742,5.6572,0;9.3042,7.1548,0;-.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;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.4616,5.0802,0;6.9639,4.2156,0;8.6933,5.2202,0;8.191,6.0849,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;6.0808,-2.0062,0;9.7365,7.406,0;
Duplicates	CHEMBL109020;CHEMBL3249625_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109020.sdf