CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106448_p7_t0 (6794)

Formula C₂₉H₂₄N₄O₃

MW 476.53

InChIKey PNBKHMOWWWRPBX-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 6.5749

PSA 118.07

MR 143.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.1287

PM7_Total_Energy_ev -5513.06837

PM7_Electronic_Energy_ev -46637.61583

PM7_Dipole_Debye 72.64342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.703

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 493.35

PM7_COSMO_Volue_cubic_ang 561.01

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 5.703

PM7_Energy_Gap_ev 1.925

PM7_Global_Hardness_ev 0.9625

PM7_Global_Softness_ev 1.0389610389610389

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.240625

PM7_Electrophilicity_ev 11.673942987012987

OPENEYE_Name 3-[4-[[4-(10~{H}-acridin-9-ylideneammonio)phenyl]carbamoylamino]phenyl]propanoate

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)Nc4ccc(cc4)CCC(=O)[O-])c5ccccc5[nH]2

Canonical_SMILES O=C(Nc1ccc(cc1)CCC(=O)O)Nc1ccc(cc1)[NH]=c1c2ccccc2[nH]c2c1cccc2

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)/f/h30-33H

InChI_3D 1S/C29H25N4O3/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/h1-10,12-17,30,33H,11,18H2,(H,34,35)(H2,31,32,36)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,28,13,14,9,10,15,16,29,19,20,23,24,17,18,21,22,26,25,27,30,32,33,31,34,36,35/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;;s19;s26s28;s20d25;s21s22;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s31;s32;s33;s30;/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;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;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;2.5965,2.2567,0;2.6038,-1.5046,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4234,12.6629,0;5.8427,6.1456,0;6.6914,12.6583,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;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;2.6033,-2.0046,0;8.0085,5.9014,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL106448_p7_t0;CHEMBL1204324_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.sdf

Formula	C₂₉H₂₄N₄O₃
MW	476.53
InChIKey	PNBKHMOWWWRPBX-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	6.5749
PSA	118.07
MR	143.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.1287
PM7_Total_Energy_ev	-5513.06837
PM7_Electronic_Energy_ev	-46637.61583
PM7_Dipole_Debye	72.64342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.703
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	493.35
PM7_COSMO_Volue_cubic_ang	561.01
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	5.703
PM7_Energy_Gap_ev	1.925
PM7_Global_Hardness_ev	0.9625
PM7_Global_Softness_ev	1.0389610389610389
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.240625
PM7_Electrophilicity_ev	11.673942987012987
OPENEYE_Name	3-[4-[[4-(10~{H}-acridin-9-ylideneammonio)phenyl]carbamoylamino]phenyl]propanoate
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)Nc4ccc(cc4)CCC(=O)[O-])c5ccccc5[nH]2
Canonical_SMILES	O=C(Nc1ccc(cc1)CCC(=O)O)Nc1ccc(cc1)[NH]=c1c2ccccc2[nH]c2c1cccc2
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)/f/h30-33H
InChI_3D	1S/C29H25N4O3/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/h1-10,12-17,30,33H,11,18H2,(H,34,35)(H2,31,32,36)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,28,13,14,9,10,15,16,29,19,20,23,24,17,18,21,22,26,25,27,30,32,33,31,34,36,35/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;;s19;s26s28;s20d25;s21s22;s23s27;s24s27;d26;d27;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s31;s32;s33;s30;/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;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;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;2.5965,2.2567,0;2.6038,-1.5046,0;7.5748,6.1502,0;6.7128,4.6479,0;8.4234,12.6629,0;5.8427,6.1456,0;6.6914,12.6583,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;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;2.6033,-2.0046,0;8.0085,5.9014,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL106448_p7_t0;CHEMBL1204324_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106448_p7_t0.sdf