CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107891_p0_t1 (8446)

Formula C₂₈H₂₆N₅O

MW 448.55

InChIKey UOOQMDHRVUKLLS-JPVMKWCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 5.779

PSA 93.69

MR 141.252

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.76943

PM7_Total_Energy_ev -5008.5524

PM7_Electronic_Energy_ev -43412.0236

PM7_Dipole_Debye 48.33472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 478.65

PM7_COSMO_Volue_cubic_ang 538.93

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 5.442

PM7_Global_Hardness_ev 2.721

PM7_Global_Softness_ev 0.3675119441381845

PM7_Chemical_Potential_ev -6.59

PM7_Electronigativity_ev 6.59

PM7_Back_Donation_Energy_ev -0.68025

PM7_Electrophilicity_ev 7.980172730613745

OPENEYE_Name 2-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]ethylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/p+1/fC28H26N5O/h29-32H/q+1

InChI_3D 1S/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,28,19,22,23,24,17,18,20,21,25,26,33,30,31,32,29,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s20d21;s22s25;s23s26;s24s26;s28;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s30;s31;s32;s33;s33;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4448,4.6525,0;6.7128,4.6479,0;13.658,1.6612,0;7.5828,3.1502,0;-.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;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;2.1628,2.5055,0;8.4435,5.1525,0;6.7114,5.1479,0;13.4092,1.2276,0;13.9068,2.0949,0;14.0917,1.4124,0;

Duplicates CHEMBL107891_p0_t1;CHEMBL107891_p7_t1;CHEMBL1204314_m2_p0_t1;CHEMBL1204314_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.sdf

Formula	C₂₈H₂₆N₅O
MW	448.55
InChIKey	UOOQMDHRVUKLLS-JPVMKWCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	5.779
PSA	93.69
MR	141.252
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.76943
PM7_Total_Energy_ev	-5008.5524
PM7_Electronic_Energy_ev	-43412.0236
PM7_Dipole_Debye	48.33472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	478.65
PM7_COSMO_Volue_cubic_ang	538.93
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	5.442
PM7_Global_Hardness_ev	2.721
PM7_Global_Softness_ev	0.3675119441381845
PM7_Chemical_Potential_ev	-6.59
PM7_Electronigativity_ev	6.59
PM7_Back_Donation_Energy_ev	-0.68025
PM7_Electrophilicity_ev	7.980172730613745
OPENEYE_Name	2-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]ethylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/p+1/fC28H26N5O/h29-32H/q+1
InChI_3D	1S/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,28,19,22,23,24,17,18,20,21,25,26,33,30,31,32,29,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s20d21;s22s25;s23s26;s24s26;s28;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s30;s31;s32;s33;s33;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4448,4.6525,0;6.7128,4.6479,0;13.658,1.6612,0;7.5828,3.1502,0;-.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;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;2.1628,2.5055,0;8.4435,5.1525,0;6.7114,5.1479,0;13.4092,1.2276,0;13.9068,2.0949,0;14.0917,1.4124,0;
Duplicates	CHEMBL107891_p0_t1;CHEMBL107891_p7_t1;CHEMBL1204314_m2_p0_t1;CHEMBL1204314_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t1.sdf