CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106237_t0 (6555)

Formula C₂₁H₂₄N₄O₃

MW 380.45

InChIKey FBFAUVIWKUDMAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.5152

PSA 87.27

MR 109.581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.00733

PM7_Total_Energy_ev -4530.63713

PM7_Electronic_Energy_ev -38343.01769

PM7_Dipole_Debye 7.10419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.497

PM7_COSMO_Area_square_ang 397.56

PM7_COSMO_Volue_cubic_ang 463.8

PM7_Electron_Affinity_ev 1.497

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.727705270948642

OPENEYE_Name 2-(6-nitro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)[N+](=O)[O-])CC(=O)N(CCC)CCC

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cc(cc2)[N](=O)O)c1ccccc1)CCC

InChI 1/C21H24N4O3/c1-3-12-23(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)22-19-11-10-17(25(27)28)15-24(18)19/h5-11,15H,3-4,12-14H2,1-2H3

InChI_3D 1S/C21H25N4O3/c1-3-12-23(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)22-19-11-10-17(25(27)28)15-24(18)19/h5-11,15H,3-4,12-14H2,1-2H3,(H,27,28)

AuxInfo 1/0/N:15,16,18,19,1,2,3,4,5,11,10,20,21,17,12,6,13,8,9,14,7,22,24,23,25,27,26,28/E:(1,2)(3,4)(6,7)(8,9)(12,13)(27,28)/CRV:25.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;s13;s25;d14;d25;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.5437,3.9322,0;3.8017,7.5285,0;-.0599,4.0517,0;3.2346,2.9811,0;3.4927,6.5774,0;.9183,4.2596,0;3.1836,5.6264,0;1.8964,4.4675,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;-.8675,1.5033,0;-1.732,1.0008,0;4.5218,4.1401,0;-.8704,2.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.3262,7.683,0;4.2773,7.374,0;3.9563,8.004,0;.0441,3.5626,0;-.1638,4.5408,0;-.549,3.9478,0;2.7591,3.1357,0;3.7102,2.8266,0;3.0172,6.732,0;3.9682,6.4229,0;.8143,4.7487,0;1.0222,3.7705,0;2.7081,5.7809,0;3.6592,5.4719,0;1.7925,4.9565,0;2.0004,3.9784,0;

Duplicates CHEMBL106237_t0;CHEMBL106237_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.sdf

Formula	C₂₁H₂₄N₄O₃
MW	380.45
InChIKey	FBFAUVIWKUDMAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.5152
PSA	87.27
MR	109.581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.00733
PM7_Total_Energy_ev	-4530.63713
PM7_Electronic_Energy_ev	-38343.01769
PM7_Dipole_Debye	7.10419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.497
PM7_COSMO_Area_square_ang	397.56
PM7_COSMO_Volue_cubic_ang	463.8
PM7_Electron_Affinity_ev	1.497
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.727705270948642
OPENEYE_Name	2-(6-nitro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)[N+](=O)[O-])CC(=O)N(CCC)CCC
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(cc2)[N](=O)O)c1ccccc1)CCC
InChI	1/C21H24N4O3/c1-3-12-23(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)22-19-11-10-17(25(27)28)15-24(18)19/h5-11,15H,3-4,12-14H2,1-2H3
InChI_3D	1S/C21H25N4O3/c1-3-12-23(13-4-2)20(26)14-18-21(16-8-6-5-7-9-16)22-19-11-10-17(25(27)28)15-24(18)19/h5-11,15H,3-4,12-14H2,1-2H3,(H,27,28)
AuxInfo	1/0/N:15,16,18,19,1,2,3,4,5,11,10,20,21,17,12,6,13,8,9,14,7,22,24,23,25,27,26,28/E:(1,2)(3,4)(6,7)(8,9)(12,13)(27,28)/CRV:25.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;s13;s25;d14;d25;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.5437,3.9322,0;3.8017,7.5285,0;-.0599,4.0517,0;3.2346,2.9811,0;3.4927,6.5774,0;.9183,4.2596,0;3.1836,5.6264,0;1.8964,4.4675,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;-.8675,1.5033,0;-1.732,1.0008,0;4.5218,4.1401,0;-.8704,2.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.3262,7.683,0;4.2773,7.374,0;3.9563,8.004,0;.0441,3.5626,0;-.1638,4.5408,0;-.549,3.9478,0;2.7591,3.1357,0;3.7102,2.8266,0;3.0172,6.732,0;3.9682,6.4229,0;.8143,4.7487,0;1.0222,3.7705,0;2.7081,5.7809,0;3.6592,5.4719,0;1.7925,4.9565,0;2.0004,3.9784,0;
Duplicates	CHEMBL106237_t0;CHEMBL106237_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106237_t0.sdf