CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192045 (2534399)

Formula C₂₄H₂₂N₆O₂

MW 426.48

InChIKey BNMOCBABWMASOO-SWOWOAAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.0338

PSA 115.56

MR 121.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.48987

PM7_Total_Energy_ev -4952.07057

PM7_Electronic_Energy_ev -41214.97075

PM7_Dipole_Debye 1.90434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 439.35

PM7_COSMO_Volue_cubic_ang 490.65

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.784241673121611

OPENEYE_Name ~{N}-(12-benzamido-2-methyl-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2nc3c([nH]2)C(c4c(nc([nH]4)NC(=O)c5ccccc5)CC3)C

Canonical_SMILES CC1c2[nH]c(nc2CCc2c1[nH]c(n2)NC(=O)c1ccccc1)NC(=O)c1ccccc1

InChI 1/C24H22N6O2/c1-14-19-17(25-23(27-19)29-21(31)15-8-4-2-5-9-15)12-13-18-20(14)28-24(26-18)30-22(32)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,25,27,29,31)(H2,26,28,30,32)/f/h27-30H

InChI_3D 1S/C24H22N6O2/c1-14-19-17(25-23(27-19)29-21(31)15-8-4-2-5-9-15)12-13-18-20(14)28-24(26-18)30-22(32)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,25,27,29,31)(H2,26,28,30,32)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,21,22,23,11,12,13,14,15,16,19,20,17,18,25,26,27,28,29,30,31,32/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;d14;;;s11;s12;s13;s14s21;s15s16;s23;s13d17;s14d18;s15s17;s16s18;s17s19;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s27;s28;s29;s30;/rC:-4.1958,-1.8679,0;9.653,-.0808,0;-3.9083,-.9101,0;-3.5142,-2.5997,0;8.9826,-.8228,0;9.3512,.8726,0;-2.9294,-.6818,0;-2.5353,-2.3714,0;8.0003,-.6093,0;8.3689,1.0861,0;-2.2379,-1.4113,0;7.6885,.3463,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;;5.0616,.0312,0;-1.2641,-1.1841,0;6.7114,.5588,0;2.0214,1.631,0;3.0214,1.6323,0;2.5347,-.5681,0;3.6304,-1.9327,0;.3919,.9288,0;4.6557,.9542,0;.7623,-.6595,0;4.3089,-.6401,0;-.9739,-.2271,0;6.0388,-.1813,0;-.5804,-1.9139,0;6.4068,1.5112,0;-4.6827,-1.9815,0;10.1416,-.1871,0;-4.2507,-.5457,0;-3.66,-3.078,0;9.1356,-1.2989,0;9.688,1.2421,0;-2.7857,-.2029,0;-2.1946,-2.7373,0;7.6651,-.9803,0;8.2181,1.5628,0;1.5705,1.847,0;2.1318,2.1187,0;2.9084,2.1194,0;3.4707,1.8518,0;2.2251,-.9607,0;4.0202,-1.6196,0;3.2405,-2.2457,0;3.9434,-2.3225,0;.7198,-1.1577,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;

Duplicates CHEMBL5192045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.sdf

Formula	C₂₄H₂₂N₆O₂
MW	426.48
InChIKey	BNMOCBABWMASOO-SWOWOAAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.0338
PSA	115.56
MR	121.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.48987
PM7_Total_Energy_ev	-4952.07057
PM7_Electronic_Energy_ev	-41214.97075
PM7_Dipole_Debye	1.90434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	439.35
PM7_COSMO_Volue_cubic_ang	490.65
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.784241673121611
OPENEYE_Name	~{N}-(12-benzamido-2-methyl-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2nc3c([nH]2)C(c4c(nc([nH]4)NC(=O)c5ccccc5)CC3)C
Canonical_SMILES	CC1c2[nH]c(nc2CCc2c1[nH]c(n2)NC(=O)c1ccccc1)NC(=O)c1ccccc1
InChI	1/C24H22N6O2/c1-14-19-17(25-23(27-19)29-21(31)15-8-4-2-5-9-15)12-13-18-20(14)28-24(26-18)30-22(32)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,25,27,29,31)(H2,26,28,30,32)/f/h27-30H
InChI_3D	1S/C24H22N6O2/c1-14-19-17(25-23(27-19)29-21(31)15-8-4-2-5-9-15)12-13-18-20(14)28-24(26-18)30-22(32)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,25,27,29,31)(H2,26,28,30,32)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,21,22,23,11,12,13,14,15,16,19,20,17,18,25,26,27,28,29,30,31,32/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;d14;;;s11;s12;s13;s14s21;s15s16;s23;s13d17;s14d18;s15s17;s16s18;s17s19;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s27;s28;s29;s30;/rC:-4.1958,-1.8679,0;9.653,-.0808,0;-3.9083,-.9101,0;-3.5142,-2.5997,0;8.9826,-.8228,0;9.3512,.8726,0;-2.9294,-.6818,0;-2.5353,-2.3714,0;8.0003,-.6093,0;8.3689,1.0861,0;-2.2379,-1.4113,0;7.6885,.3463,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;;5.0616,.0312,0;-1.2641,-1.1841,0;6.7114,.5588,0;2.0214,1.631,0;3.0214,1.6323,0;2.5347,-.5681,0;3.6304,-1.9327,0;.3919,.9288,0;4.6557,.9542,0;.7623,-.6595,0;4.3089,-.6401,0;-.9739,-.2271,0;6.0388,-.1813,0;-.5804,-1.9139,0;6.4068,1.5112,0;-4.6827,-1.9815,0;10.1416,-.1871,0;-4.2507,-.5457,0;-3.66,-3.078,0;9.1356,-1.2989,0;9.688,1.2421,0;-2.7857,-.2029,0;-2.1946,-2.7373,0;7.6651,-.9803,0;8.2181,1.5628,0;1.5705,1.847,0;2.1318,2.1187,0;2.9084,2.1194,0;3.4707,1.8518,0;2.2251,-.9607,0;4.0202,-1.6196,0;3.2405,-2.2457,0;3.9434,-2.3225,0;.7198,-1.1577,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;
Duplicates	CHEMBL5192045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192045.sdf