CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186947_s0_t1 (2528828)

Formula C₂₃H₂₅N₆O₃

MW 433.49

InChIKey DSCOHMHFOHGDQZ-GHLLQVGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.4147

PSA 135.46

MR 119.195

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.93441

PM7_Total_Energy_ev -5157.27126

PM7_Electronic_Energy_ev -47316.0249

PM7_Dipole_Debye 8.87552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.555

PM7_LUMO_Energy_ev -5.923

PM7_COSMO_Area_square_ang 410.93

PM7_COSMO_Volue_cubic_ang 526.46

PM7_Electron_Affinity_ev 5.923

PM7_Ionization_Energy_ev 11.555

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev -8.739

PM7_Electronigativity_ev 8.739

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 13.560035688920454

OPENEYE_Name ~{N}'-(3-carbamoylphenyl)-~{N}-[[(1~{Z})-1-(1-phenylethylidene)triazol-1-ium-4-yl]methyl]pentanediamide

SMILES c1ccc(cc1)C(=[N+]2C=C(N=N2)CNC(=O)CCCC(=O)Nc3cccc(c3)C(=O)N)C

Canonical_SMILES O=C(NCc1nn/n(=C(c2ccccc2)/C)/c1)CCCC(=O)Nc1cccc(c1)C(=O)N

InChI 1/C23H24N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H3-,24,25,26,30,31,32)/p+1/fC23H25N6O3/h25-26H,24H2/q+1

InChI_3D 1S/C23H25N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H2,24,32)(H,25,30)(H,26,31)/b29-16-

AuxInfo 1/6/N:18,1,2,3,4,22,6,7,5,8,21,20,9,19,13,23,11,10,12,14,17,16,15,27,29,28,24,25,26,32,31,30/E:(3,4)(7,8)/F:m/E:m/CRV:29+1,32-1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;s10;;;;s14;s16;s17;s20s21;s11s18;s14;d24;s13w23s25;s15;s12s16;s17s19;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:-1.8036,3.092,0;-.9398,3.5959,0;-1.805,2.092,0;-4.5964,-9.1496,0;-4.1882,-10.0626,0;-.0685,3.0946,0;-.9337,1.5907,0;-4.0045,-8.3372,0;-2.6022,-9.3588,0;-3.1941,-10.1713,0;-.061,2.0895,0;-3.0043,-8.4377,0;;.3065,-.9518,0;-2.7899,-11.086,0;-2.821,-6.7153,0;-.4657,-3.4824,0;1.671,2.0921,0;-.2823,-1.76,0;-2.2322,-5.9071,0;-1.0545,-4.2906,0;-1.6433,-5.0989,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.3799,-11.8933,0;-2.4155,-7.6294,0;-.8712,-2.5683,0;-1.7956,-11.1932,0;-3.8154,-6.6095,0;.5287,-3.5882,0;-2.237,3.3414,0;-.9413,4.0959,0;-2.238,1.8419,0;-5.0936,-9.0974,0;-4.4826,-10.4667,0;.3634,3.3465,0;-.9344,1.0907,0;-4.2086,-7.8808,0;-2.1051,-9.4132,0;-.4756,.1543,0;1.4204,2.5248,0;1.9217,1.6595,0;2.1037,2.3428,0;.1218,-2.0545,0;-.6865,-1.4656,0;-2.6363,-5.6127,0;-1.8281,-6.2015,0;-.6504,-4.585,0;-1.4586,-3.9962,0;-2.0475,-4.8044,0;-1.2392,-5.3933,0;-3.877,-11.8397,0;-3.1778,-12.3507,0;-1.9183,-7.6823,0;-1.3684,-2.5154,0;

Duplicates CHEMBL5186947_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.sdf

Formula	C₂₃H₂₅N₆O₃
MW	433.49
InChIKey	DSCOHMHFOHGDQZ-GHLLQVGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.4147
PSA	135.46
MR	119.195
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.93441
PM7_Total_Energy_ev	-5157.27126
PM7_Electronic_Energy_ev	-47316.0249
PM7_Dipole_Debye	8.87552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.555
PM7_LUMO_Energy_ev	-5.923
PM7_COSMO_Area_square_ang	410.93
PM7_COSMO_Volue_cubic_ang	526.46
PM7_Electron_Affinity_ev	5.923
PM7_Ionization_Energy_ev	11.555
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	-8.739
PM7_Electronigativity_ev	8.739
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	13.560035688920454
OPENEYE_Name	~{N}'-(3-carbamoylphenyl)-~{N}-[[(1~{Z})-1-(1-phenylethylidene)triazol-1-ium-4-yl]methyl]pentanediamide
SMILES	c1ccc(cc1)C(=[N+]2C=C(N=N2)CNC(=O)CCCC(=O)Nc3cccc(c3)C(=O)N)C
Canonical_SMILES	O=C(NCc1nn/n(=C(c2ccccc2)/C)/c1)CCCC(=O)Nc1cccc(c1)C(=O)N
InChI	1/C23H24N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H3-,24,25,26,30,31,32)/p+1/fC23H25N6O3/h25-26H,24H2/q+1
InChI_3D	1S/C23H25N6O3/c1-16(17-7-3-2-4-8-17)29-15-20(27-28-29)14-25-21(30)11-6-12-22(31)26-19-10-5-9-18(13-19)23(24)32/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H2,24,32)(H,25,30)(H,26,31)/b29-16-
AuxInfo	1/6/N:18,1,2,3,4,22,6,7,5,8,21,20,9,19,13,23,11,10,12,14,17,16,15,27,29,28,24,25,26,32,31,30/E:(3,4)(7,8)/F:m/E:m/CRV:29+1,32-1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;s10;;;;s14;s16;s17;s20s21;s11s18;s14;d24;s13w23s25;s15;s12s16;s17s19;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:-1.8036,3.092,0;-.9398,3.5959,0;-1.805,2.092,0;-4.5964,-9.1496,0;-4.1882,-10.0626,0;-.0685,3.0946,0;-.9337,1.5907,0;-4.0045,-8.3372,0;-2.6022,-9.3588,0;-3.1941,-10.1713,0;-.061,2.0895,0;-3.0043,-8.4377,0;;.3065,-.9518,0;-2.7899,-11.086,0;-2.821,-6.7153,0;-.4657,-3.4824,0;1.671,2.0921,0;-.2823,-1.76,0;-2.2322,-5.9071,0;-1.0545,-4.2906,0;-1.6433,-5.0989,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.3799,-11.8933,0;-2.4155,-7.6294,0;-.8712,-2.5683,0;-1.7956,-11.1932,0;-3.8154,-6.6095,0;.5287,-3.5882,0;-2.237,3.3414,0;-.9413,4.0959,0;-2.238,1.8419,0;-5.0936,-9.0974,0;-4.4826,-10.4667,0;.3634,3.3465,0;-.9344,1.0907,0;-4.2086,-7.8808,0;-2.1051,-9.4132,0;-.4756,.1543,0;1.4204,2.5248,0;1.9217,1.6595,0;2.1037,2.3428,0;.1218,-2.0545,0;-.6865,-1.4656,0;-2.6363,-5.6127,0;-1.8281,-6.2015,0;-.6504,-4.585,0;-1.4586,-3.9962,0;-2.0475,-4.8044,0;-1.2392,-5.3933,0;-3.877,-11.8397,0;-3.1778,-12.3507,0;-1.9183,-7.6823,0;-1.3684,-2.5154,0;
Duplicates	CHEMBL5186947_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186947_s0_t1.sdf