CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107696_p7_t0 (8233)

Formula C₂₆H₂₂N₅O

MW 420.49

InChIKey GGBMJCQIAOHXBN-NQYGHQHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 6.4198

PSA 120.78

MR 131.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.71541

PM7_Total_Energy_ev -4710.2776

PM7_Electronic_Energy_ev -40348.54578

PM7_Dipole_Debye 7.09053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev -4.622

PM7_COSMO_Area_square_ang 435.51

PM7_COSMO_Volue_cubic_ang 493.19

PM7_Electron_Affinity_ev 4.622

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 5.889

PM7_Global_Hardness_ev 2.9445

PM7_Global_Softness_ev 0.33961623365596877

PM7_Chemical_Potential_ev -7.5665

PM7_Electronigativity_ev 7.5665

PM7_Back_Donation_Energy_ev -0.736125

PM7_Electrophilicity_ev 9.721841102054679

OPENEYE_Name (~{Z})-(2-amino-10~{H}-acridin-9-ylidene)-[4-[(4-aminobenzoyl)amino]phenyl]ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)c4ccc(cc4)N)c5cc(ccc5[nH]2)N

Canonical_SMILES Nc1ccc(cc1)C(=O)Nc1ccc(cc1)/[NH]=c1/c2ccccc2[nH]c2c1cc(N)cc2

InChI 1/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)/p+1/fC26H22N5O/h29-31H/q+1

InChI_3D 1S/C26H22N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15,29,31H,27-28H2,(H,30,32)/b29-25-

AuxInfo 1/1/N:1,2,3,8,4,5,10,11,14,6,7,12,13,9,15,18,22,24,19,23,16,17,20,21,25,26,29,30,27,31,28,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;;d4;s5;d6;s7;d9;;d3;s15;s4d5;s6d7;d8s16;s9d17;s10d11;s12d13;s14d15;s16s17;s18;s19w25;s20s21;s22;s24;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s29;s30;s30;s31;s27;/rC:;0,-1.0057,0;.8679,.5079,0;7.5692,7.1502,0;8.4407,5.65,0;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4384,7.6552,0;9.3099,6.1549,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3132,7.1601,0;5.8481,4.1456,0;5.2154,.0028,0;2.6012,.5067,0;6.7101,5.6479,0;2.5965,2.2567,0;2.6038,-1.5046,0;10.1778,7.6624,0;6.0818,.5022,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;7.1352,7.3984,0;8.4413,5.15,0;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.4356,8.1551,0;9.7429,5.9048,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.6033,-2.0046,0;10.1765,8.1624,0;10.6115,7.4135,0;6.0821,1.0022,0;6.5146,.2519,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL107696_p7_t0;CHEMBL1204117_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.sdf

Formula	C₂₆H₂₂N₅O
MW	420.49
InChIKey	GGBMJCQIAOHXBN-NQYGHQHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	6.4198
PSA	120.78
MR	131.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.71541
PM7_Total_Energy_ev	-4710.2776
PM7_Electronic_Energy_ev	-40348.54578
PM7_Dipole_Debye	7.09053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	-4.622
PM7_COSMO_Area_square_ang	435.51
PM7_COSMO_Volue_cubic_ang	493.19
PM7_Electron_Affinity_ev	4.622
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	5.889
PM7_Global_Hardness_ev	2.9445
PM7_Global_Softness_ev	0.33961623365596877
PM7_Chemical_Potential_ev	-7.5665
PM7_Electronigativity_ev	7.5665
PM7_Back_Donation_Energy_ev	-0.736125
PM7_Electrophilicity_ev	9.721841102054679
OPENEYE_Name	(~{Z})-(2-amino-10~{H}-acridin-9-ylidene)-[4-[(4-aminobenzoyl)amino]phenyl]ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3)NC(=O)c4ccc(cc4)N)c5cc(ccc5[nH]2)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)Nc1ccc(cc1)/[NH]=c1/c2ccccc2[nH]c2c1cc(N)cc2
InChI	1/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)/p+1/fC26H22N5O/h29-31H/q+1
InChI_3D	1S/C26H22N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15,29,31H,27-28H2,(H,30,32)/b29-25-
AuxInfo	1/1/N:1,2,3,8,4,5,10,11,14,6,7,12,13,9,15,18,22,24,19,23,16,17,20,21,25,26,29,30,27,31,28,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;;d4;s5;d6;s7;d9;;d3;s15;s4d5;s6d7;d8s16;s9d17;s10d11;s12d13;s14d15;s16s17;s18;s19w25;s20s21;s22;s24;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s29;s30;s30;s31;s27;/rC:;0,-1.0057,0;.8679,.5079,0;7.5692,7.1502,0;8.4407,5.65,0;4.1042,4.1358,0;4.9757,2.6355,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4384,7.6552,0;9.3099,6.1549,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3132,7.1601,0;5.8481,4.1456,0;5.2154,.0028,0;2.6012,.5067,0;6.7101,5.6479,0;2.5965,2.2567,0;2.6038,-1.5046,0;10.1778,7.6624,0;6.0818,.5022,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;7.1352,7.3984,0;8.4413,5.15,0;3.6701,4.384,0;4.9763,2.1355,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.4356,8.1551,0;9.7429,5.9048,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.6033,-2.0046,0;10.1765,8.1624,0;10.6115,7.4135,0;6.0821,1.0022,0;6.5146,.2519,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL107696_p7_t0;CHEMBL1204117_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p7_t0.sdf