CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100102_p0_t0 (104)

Formula C₁₈H₂₂N₄O₂

MW 326.4

InChIKey UMYFZKLEAHNEQZ-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.0641

PSA 100.01

MR 97.3575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.05818

PM7_Total_Energy_ev -3842.94341

PM7_Electronic_Energy_ev -29053.29988

PM7_Dipole_Debye 3.57123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 367.89

PM7_COSMO_Volue_cubic_ang 396.76

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 3.5487049057732576

OPENEYE_Name 3-(6-aminohexylamino)-4-(1~{H}-indol-2-yl)pyrrole-2,5-dione

SMILES c1ccc2c(c1)cc([nH]2)C3=C(C(=O)NC3=O)NCCCCCCN

Canonical_SMILES NCCCCCCNC1=C(C(=O)NC1=O)c1cc2c([nH]1)cccc2

InChI 1/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/f/h20,22H

InChI_3D 1S/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)

AuxInfo 1/1/N:13,14,1,2,15,16,3,4,17,18,5,6,7,8,9,10,11,12,21,22,19,20,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s9;s10;;s13;s13;s14;s15;s16;s7s8;s11s12;s17;s10s18;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.8756,-.3071,0;4.8746,1.3106,0;5.8284,.0014,0;7.2437,-4.2303,0;6.5745,-3.4873,0;7.913,-4.9734,0;5.9052,-2.7442,0;8.5822,-5.7164,0;5.236,-2.0012,0;2.6938,1.3169,0;5.8275,1.006,0;9.2515,-6.4594,0;4.5667,-1.2582,0;4.5638,2.2611,0;6.6374,-.5864,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.6152,-3.8957,0;6.8722,-4.5649,0;6.203,-3.8219,0;6.946,-3.1527,0;8.2845,-4.6387,0;7.5415,-5.308,0;5.5337,-3.0789,0;6.2767,-2.4096,0;8.9537,-5.3818,0;8.2107,-6.051,0;4.8644,-2.3358,0;5.6075,-1.6666,0;2.8483,1.7924,0;6.2311,1.3011,0;9.7405,-6.3554,0;9.097,-6.935,0;4.0777,-1.3622,0;

Duplicates CHEMBL100102_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.sdf

Formula	C₁₈H₂₂N₄O₂
MW	326.4
InChIKey	UMYFZKLEAHNEQZ-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.0641
PSA	100.01
MR	97.3575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.05818
PM7_Total_Energy_ev	-3842.94341
PM7_Electronic_Energy_ev	-29053.29988
PM7_Dipole_Debye	3.57123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	367.89
PM7_COSMO_Volue_cubic_ang	396.76
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	3.5487049057732576
OPENEYE_Name	3-(6-aminohexylamino)-4-(1~{H}-indol-2-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)cc([nH]2)C3=C(C(=O)NC3=O)NCCCCCCN
Canonical_SMILES	NCCCCCCNC1=C(C(=O)NC1=O)c1cc2c([nH]1)cccc2
InChI	1/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/f/h20,22H
InChI_3D	1S/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)
AuxInfo	1/1/N:13,14,1,2,15,16,3,4,17,18,5,6,7,8,9,10,11,12,21,22,19,20,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s9;s10;;s13;s13;s14;s15;s16;s7s8;s11s12;s17;s10s18;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.8756,-.3071,0;4.8746,1.3106,0;5.8284,.0014,0;7.2437,-4.2303,0;6.5745,-3.4873,0;7.913,-4.9734,0;5.9052,-2.7442,0;8.5822,-5.7164,0;5.236,-2.0012,0;2.6938,1.3169,0;5.8275,1.006,0;9.2515,-6.4594,0;4.5667,-1.2582,0;4.5638,2.2611,0;6.6374,-.5864,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.6152,-3.8957,0;6.8722,-4.5649,0;6.203,-3.8219,0;6.946,-3.1527,0;8.2845,-4.6387,0;7.5415,-5.308,0;5.5337,-3.0789,0;6.2767,-2.4096,0;8.9537,-5.3818,0;8.2107,-6.051,0;4.8644,-2.3358,0;5.6075,-1.6666,0;2.8483,1.7924,0;6.2311,1.3011,0;9.7405,-6.3554,0;9.097,-6.935,0;4.0777,-1.3622,0;
Duplicates	CHEMBL100102_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p0_t0.sdf