CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194747 (2537380)

Formula C₂₄H₂₀N₆O₃

MW 440.46

InChIKey JZSLSRPGGSGFDY-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.7707

PSA 138.92

MR 123.412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.55126

PM7_Total_Energy_ev -5218.69061

PM7_Electronic_Energy_ev -44874.04658

PM7_Dipole_Debye 9.78415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 431.64

PM7_COSMO_Volue_cubic_ang 503.49

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.382791407061267

OPENEYE_Name 1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-2-(1~{H}-indazole-3-carbonylamino)benzimidazole-5-carboxamide

SMILES c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4c5ccccc5[nH]n4)C(=O)N)O

Canonical_SMILES O[C@@H](c1ccccc1)Cn1c(NC(=O)c2n[nH]c3c2cccc3)nc2c1ccc(c2)C(=O)N

InChI 1/C24H20N6O3/c25-22(32)15-10-11-19-18(12-15)26-24(30(19)13-20(31)14-6-2-1-3-7-14)27-23(33)21-16-8-4-5-9-17(16)28-29-21/h1-12,20,31H,13H2,(H2,25,32)(H,28,29)(H,26,27,33)/f/h27-28H,25H2

InChI_3D 1S/C24H20N6O3/c25-22(32)15-10-11-19-18(12-15)26-24(30(19)13-20(31)14-6-2-1-3-7-14)27-23(33)21-16-8-4-5-9-17(16)28-29-21/h1-12,20,31H,13H2,(H2,25,32)(H,28,29)(H,26,27,33)/t20-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,8,9,6,10,7,11,12,23,15,14,13,17,16,18,24,19,21,22,20,29,25,30,27,26,28,33,31,32/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;d6;s7d12;d8s9;s12;d10s13;s11d16;s13;;s14;s19;;s15s23;s16d20;d19;s17s26;s18s20s23;s21;s20s22;d21;d22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s27;s29;s29;s30;s33;/rC:9.3009,.2112,0;;8.3885,.6206,0;9.4084,-.783,0;0,1.0058,0;.868,-.4979,0;5.7842,-5.392,0;7.5753,.0297,0;8.5952,-1.3739,0;.868,1.5137,0;5.999,-4.4096,0;4.0859,-5.0312,0;1.736,-.0013,0;4.8277,-5.7029,0;7.6745,-.9705,0;4.29,-4.0522,0;1.736,1.0058,0;5.2478,-3.741,0;2.6938,-.3126,0;4.2899,-2.4227,0;4.6184,-6.6807,0;3.0028,-1.2637,0;6.0565,-2.1462,0;6.8655,-1.5584,0;3.6979,-3.2375,0;3.2858,.5022,0;2.6938,1.3168,0;5.2476,-2.734,0;5.3606,-7.3509,0;3.9809,-1.4716,0;3.6669,-6.9884,0;2.3336,-2.0068,0;6.2777,-.7494,0;9.7054,.5051,0;-.4327,-.2506,0;8.3369,1.1179,0;9.8655,-.9857,0;-.4337,1.2545,0;.8677,-.9979,0;6.1548,-5.7277,0;7.1191,.2344,0;8.6489,-1.871,0;.868,2.0137,0;6.4746,-4.2551,0;3.6105,-5.186,0;5.7626,-1.7417,0;6.3505,-2.5507,0;7.1594,-1.9628,0;2.8483,1.7923,0;5.8363,-7.197,0;5.256,-7.8398,0;4.3155,-1.1001,0;5.7805,-.8016,0;

Duplicates CHEMBL5194747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.sdf

Formula	C₂₄H₂₀N₆O₃
MW	440.46
InChIKey	JZSLSRPGGSGFDY-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.7707
PSA	138.92
MR	123.412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.55126
PM7_Total_Energy_ev	-5218.69061
PM7_Electronic_Energy_ev	-44874.04658
PM7_Dipole_Debye	9.78415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	431.64
PM7_COSMO_Volue_cubic_ang	503.49
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.382791407061267
OPENEYE_Name	1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-2-(1~{H}-indazole-3-carbonylamino)benzimidazole-5-carboxamide
SMILES	c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4c5ccccc5[nH]n4)C(=O)N)O
Canonical_SMILES	O[C@@H](c1ccccc1)Cn1c(NC(=O)c2n[nH]c3c2cccc3)nc2c1ccc(c2)C(=O)N
InChI	1/C24H20N6O3/c25-22(32)15-10-11-19-18(12-15)26-24(30(19)13-20(31)14-6-2-1-3-7-14)27-23(33)21-16-8-4-5-9-17(16)28-29-21/h1-12,20,31H,13H2,(H2,25,32)(H,28,29)(H,26,27,33)/f/h27-28H,25H2
InChI_3D	1S/C24H20N6O3/c25-22(32)15-10-11-19-18(12-15)26-24(30(19)13-20(31)14-6-2-1-3-7-14)27-23(33)21-16-8-4-5-9-17(16)28-29-21/h1-12,20,31H,13H2,(H2,25,32)(H,28,29)(H,26,27,33)/t20-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,8,9,6,10,7,11,12,23,15,14,13,17,16,18,24,19,21,22,20,29,25,30,27,26,28,33,31,32/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;d6;s7d12;d8s9;s12;d10s13;s11d16;s13;;s14;s19;;s15s23;s16d20;d19;s17s26;s18s20s23;s21;s20s22;d21;d22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s27;s29;s29;s30;s33;/rC:9.3009,.2112,0;;8.3885,.6206,0;9.4084,-.783,0;0,1.0058,0;.868,-.4979,0;5.7842,-5.392,0;7.5753,.0297,0;8.5952,-1.3739,0;.868,1.5137,0;5.999,-4.4096,0;4.0859,-5.0312,0;1.736,-.0013,0;4.8277,-5.7029,0;7.6745,-.9705,0;4.29,-4.0522,0;1.736,1.0058,0;5.2478,-3.741,0;2.6938,-.3126,0;4.2899,-2.4227,0;4.6184,-6.6807,0;3.0028,-1.2637,0;6.0565,-2.1462,0;6.8655,-1.5584,0;3.6979,-3.2375,0;3.2858,.5022,0;2.6938,1.3168,0;5.2476,-2.734,0;5.3606,-7.3509,0;3.9809,-1.4716,0;3.6669,-6.9884,0;2.3336,-2.0068,0;6.2777,-.7494,0;9.7054,.5051,0;-.4327,-.2506,0;8.3369,1.1179,0;9.8655,-.9857,0;-.4337,1.2545,0;.8677,-.9979,0;6.1548,-5.7277,0;7.1191,.2344,0;8.6489,-1.871,0;.868,2.0137,0;6.4746,-4.2551,0;3.6105,-5.186,0;5.7626,-1.7417,0;6.3505,-2.5507,0;7.1594,-1.9628,0;2.8483,1.7923,0;5.8363,-7.197,0;5.256,-7.8398,0;4.3155,-1.1001,0;5.7805,-.8016,0;
Duplicates	CHEMBL5194747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194747.sdf