CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193693_t0 (2536216)

Formula C₂₄H₁₈N₆O₂

MW 422.45

InChIKey VCSIXWXXQMQQBD-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.4651

PSA 112.66

MR 122.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.94283

PM7_Total_Energy_ev -4895.77184

PM7_Electronic_Energy_ev -39221.06767

PM7_Dipole_Debye 8.0698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 430.92

PM7_COSMO_Volue_cubic_ang 475.96

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.658100586075413

OPENEYE_Name ~{N}-(12-benzamido-2-methyl-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1,3(7),5,8,10,12-hexaen-5-yl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2nc-3ccc4c(c(c3n2)C)[nH]c(n4)NC(=O)c5ccccc5

Canonical_SMILES O=C(c1ccccc1)Nc1nc2c(n1)c(C)c1c(cc2)nc([nH]1)NC(=O)c1ccccc1

InChI 1/C24H18N6O2/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/h2-13H,1H3,(H,25,27,29,31)(H2,26,28,30,32)/f/h27,29-30H

InChI_3D 1S/C24H18N6O2/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/h2-13H,1H3,(H,25,27,29,31)(H2,26,28,30,32)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,14,13,15,11,12,17,16,19,18,22,23,20,21,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)/F:24,2,1,5,6,3,4,9,10,7,8,13,14,15,12,11,16,17,18,19,23,22,21,20,26,25,28,27,30,29,32,31/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;s14;s15d16;d15s17;;;s11;s12;s15;d17s20;s16d21;s19d20;s18s21;s20s22;s21s23;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s24;s24;s24;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,.8725,0;-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;3.0214,1.6323,0;2.0214,1.631,0;2.5347,-.5681,0;3.6524,.8536,0;1.3962,.8431,0;3.438,-.1317,0;1.6252,-.1385,0;;5.0616,.0312,0;-1.2641,-1.1841,0;6.7114,.5588,0;2.5424,-2.3181,0;.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;3.2363,2.0838,0;1.8036,2.0811,0;2.0424,-2.3203,0;3.0424,-2.3159,0;2.5446,-2.8181,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;

Duplicates CHEMBL5193693_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.sdf

Formula	C₂₄H₁₈N₆O₂
MW	422.45
InChIKey	VCSIXWXXQMQQBD-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.4651
PSA	112.66
MR	122.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.94283
PM7_Total_Energy_ev	-4895.77184
PM7_Electronic_Energy_ev	-39221.06767
PM7_Dipole_Debye	8.0698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	430.92
PM7_COSMO_Volue_cubic_ang	475.96
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.658100586075413
OPENEYE_Name	~{N}-(12-benzamido-2-methyl-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1,3(7),5,8,10,12-hexaen-5-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2nc-3ccc4c(c(c3n2)C)[nH]c(n4)NC(=O)c5ccccc5
Canonical_SMILES	O=C(c1ccccc1)Nc1nc2c(n1)c(C)c1c(cc2)nc([nH]1)NC(=O)c1ccccc1
InChI	1/C24H18N6O2/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/h2-13H,1H3,(H,25,27,29,31)(H2,26,28,30,32)/f/h27,29-30H
InChI_3D	1S/C24H18N6O2/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/h2-13H,1H3,(H,25,27,29,31)(H2,26,28,30,32)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,14,13,15,11,12,17,16,19,18,22,23,20,21,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)/F:24,2,1,5,6,3,4,9,10,7,8,13,14,15,12,11,16,17,18,19,23,22,21,20,26,25,28,27,30,29,32,31/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;s14;s15d16;d15s17;;;s11;s12;s15;d17s20;s16d21;s19d20;s18s21;s20s22;s21s23;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s24;s24;s24;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,.8725,0;-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;3.0214,1.6323,0;2.0214,1.631,0;2.5347,-.5681,0;3.6524,.8536,0;1.3962,.8431,0;3.438,-.1317,0;1.6252,-.1385,0;;5.0616,.0312,0;-1.2641,-1.1841,0;6.7114,.5588,0;2.5424,-2.3181,0;.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;3.2363,2.0838,0;1.8036,2.0811,0;2.0424,-2.3203,0;3.0424,-2.3159,0;2.5446,-2.8181,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;
Duplicates	CHEMBL5193693_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193693_t0.sdf