CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106448_p0_t1 (6793)

Formula C₂₉H₂₃N₄O₃

MW 475.53

InChIKey PNBKHMOWWWRPBX-QJKAFQALNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 7.0118

PSA 103.35

MR 143.866

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.90722

PM7_Total_Energy_ev -5503.97333

PM7_Electronic_Energy_ev -46194.63655

PM7_Dipole_Debye 50.94096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.585

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 492.53

PM7_COSMO_Volue_cubic_ang 561.37

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 4.585

PM7_Energy_Gap_ev 3.935

PM7_Global_Hardness_ev 1.9675

PM7_Global_Softness_ev 0.5082592121982211

PM7_Chemical_Potential_ev -2.6175

PM7_Electronigativity_ev 2.6175

PM7_Back_Donation_Energy_ev -0.491875

PM7_Electrophilicity_ev 1.7411197585768743

OPENEYE_Name 3-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]propanoate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCC(=O)[O-]

Canonical_SMILES O=C(Nc1ccc(cc1)CCC(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36)/p-1/fC29H23N4O3/h30-32H/q-1

InChI_3D 1S/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,28,11,12,13,14,15,16,29,19,22,23,24,17,18,20,21,26,25,27,31,32,33,30,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(23,24)(25,26)(34,35)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19;s26s28;s20d21;s22s25;s23s27;s24s27;s26;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s31;s32;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5587,12.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;7.5614,11.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.6914,12.6583,0;8.4234,12.6629,0;5.8427,6.1456,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.0641,10.1593,0;8.0641,10.1619,0;8.0614,11.1619,0;7.0614,11.1593,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;

Duplicates CHEMBL106448_p0_t1;CHEMBL106448_p7_t1;CHEMBL1204324_m2_p0_t1;CHEMBL1204324_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.sdf

Formula	C₂₉H₂₃N₄O₃
MW	475.53
InChIKey	PNBKHMOWWWRPBX-QJKAFQALNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	7.0118
PSA	103.35
MR	143.866
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.90722
PM7_Total_Energy_ev	-5503.97333
PM7_Electronic_Energy_ev	-46194.63655
PM7_Dipole_Debye	50.94096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.585
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	492.53
PM7_COSMO_Volue_cubic_ang	561.37
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	4.585
PM7_Energy_Gap_ev	3.935
PM7_Global_Hardness_ev	1.9675
PM7_Global_Softness_ev	0.5082592121982211
PM7_Chemical_Potential_ev	-2.6175
PM7_Electronigativity_ev	2.6175
PM7_Back_Donation_Energy_ev	-0.491875
PM7_Electrophilicity_ev	1.7411197585768743
OPENEYE_Name	3-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]propanoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCC(=O)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)CCC(=O)O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36)/p-1/fC29H23N4O3/h30-32H/q-1
InChI_3D	1S/C29H24N4O3/c34-27(35)18-11-19-9-12-21(13-10-19)31-29(36)32-22-16-14-20(15-17-22)30-28-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)28/h1-10,12-17H,11,18H2,(H,30,33)(H,34,35)(H2,31,32,36)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,28,11,12,13,14,15,16,29,19,22,23,24,17,18,20,21,26,25,27,31,32,33,30,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(23,24)(25,26)(34,35)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;;s19;s26s28;s20d21;s22s25;s23s27;s24s27;s26;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s31;s32;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5587,12.1606,0;6.7101,5.6479,0;7.5641,10.1606,0;7.5614,11.1606,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.6914,12.6583,0;8.4234,12.6629,0;5.8427,6.1456,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.0641,10.1593,0;8.0641,10.1619,0;8.0614,11.1619,0;7.0614,11.1593,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;
Duplicates	CHEMBL106448_p0_t1;CHEMBL106448_p7_t1;CHEMBL1204324_m2_p0_t1;CHEMBL1204324_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p0_t1.sdf