CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104312_p7 (4468)

Formula C₂₇H₂₄N₅O

MW 434.52

InChIKey ANEFFJLFCWAALP-RPTUMMQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

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 4.21

logP 5.7365

PSA 93.69

MR 136.445

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.18466

PM7_Total_Energy_ev -4858.7085

PM7_Electronic_Energy_ev -41558.53423

PM7_Dipole_Debye 42.28779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 458.17

PM7_COSMO_Volue_cubic_ang 517.26

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 5.473

PM7_Global_Hardness_ev 2.7365

PM7_Global_Softness_ev 0.3654302941713868

PM7_Chemical_Potential_ev -6.7265

PM7_Electronigativity_ev 6.7265

PM7_Back_Donation_Energy_ev -0.684125

PM7_Electrophilicity_ev 8.267093413118948

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

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

Canonical_SMILES [NH3+]Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/p+1/fC27H24N5O/h28-31H/q+1

InChI_3D 1S/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,19,22,23,24,17,18,20,21,25,26,29,30,31,32,28,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s20d21;s27;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s29;s29;s30;s31;s32;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;2.6038,-1.5046,0;12.7926,1.4089,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;7.5848,2.4002,0;-.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;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;11.6764,1.4729,0;12.1741,2.3403,0;12.5438,.9753,0;13.0415,1.8426,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;13.2263,1.1601,0;

Duplicates CHEMBL104312_p7;CHEMBL1202963_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.sdf

Formula	C₂₇H₂₄N₅O
MW	434.52
InChIKey	ANEFFJLFCWAALP-RPTUMMQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
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	4.21
logP	5.7365
PSA	93.69
MR	136.445
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.18466
PM7_Total_Energy_ev	-4858.7085
PM7_Electronic_Energy_ev	-41558.53423
PM7_Dipole_Debye	42.28779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	458.17
PM7_COSMO_Volue_cubic_ang	517.26
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	5.473
PM7_Global_Hardness_ev	2.7365
PM7_Global_Softness_ev	0.3654302941713868
PM7_Chemical_Potential_ev	-6.7265
PM7_Electronigativity_ev	6.7265
PM7_Back_Donation_Energy_ev	-0.684125
PM7_Electrophilicity_ev	8.267093413118948
OPENEYE_Name	[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]methylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/p+1/fC27H24N5O/h28-31H/q+1
InChI_3D	1S/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,19,22,23,24,17,18,20,21,25,26,29,30,31,32,28,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s20d21;s27;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s29;s29;s30;s31;s32;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;2.6038,-1.5046,0;12.7926,1.4089,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;7.5848,2.4002,0;-.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;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;11.6764,1.4729,0;12.1741,2.3403,0;12.5438,.9753,0;13.0415,1.8426,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;13.2263,1.1601,0;
Duplicates	CHEMBL104312_p7;CHEMBL1202963_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p7.sdf