CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197444 (2540315)

Formula C₂₅H₂₁N₃O₄

MW 427.46

InChIKey HAHPBHJWRHEGQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 4.8049

PSA 74.94

MR 120.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.19915

PM7_Total_Energy_ev -5090.51098

PM7_Electronic_Energy_ev -43062.90912

PM7_Dipole_Debye 4.81071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 427.75

PM7_COSMO_Volue_cubic_ang 504.68

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 3.3342538299502107

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] naphthalene-2-carboxylate

SMILES c1ccc2cc(ccc2c1)C(=O)ON=C(c3ccc4c(c3)OC(O4)(C)C)Cn5ccnc5

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1ccnc1

InChI 1/C25H21N3O4/c1-25(2)30-22-10-9-19(14-23(22)31-25)21(15-28-12-11-26-16-28)27-32-24(29)20-8-7-17-5-3-4-6-18(17)13-20/h3-14,16H,15H2,1-2H3

InChI_3D 1S/C25H21N3O4/c1-25(2)30-22-10-9-19(14-23(22)31-25)21(15-28-12-11-26-16-28)27-32-24(29)20-8-7-17-5-3-4-6-18(17)13-20/h3-14,16H,15H2,1-2H3/b27-21+

AuxInfo 1/0/N:23,24,1,2,3,4,5,6,7,8,11,12,9,10,25,13,14,15,17,16,20,18,19,21,22,26,27,28,29,30,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d11;;d3s5;d4s9s14;s6d9;s7d10;s8;s10d18;s17;s16;;s22;s22;s20;s11d13;w20;s12s13s25;d21;s18s22;s19s22;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-.3795,10.0531,0;.4921,9.5514,0;-1.244,9.5493,0;.4991,8.5459,0;-2.111,8.0454,0;-2.1112,7.0406,0;1.3628,5.0497,0;2.2307,5.5577,0;-.3666,7.0442,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2462,8.5477,0;-.3739,8.047,0;-1.239,6.5399,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-.3809,10.5531,0;.924,9.8032,0;-1.6772,9.7989,0;.9325,8.2964,0;-2.5443,8.2949,0;-2.544,6.7901,0;.929,5.2984,0;2.2306,6.0577,0;.0674,6.7959,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5197444

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.sdf

Formula	C₂₅H₂₁N₃O₄
MW	427.46
InChIKey	HAHPBHJWRHEGQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	4.8049
PSA	74.94
MR	120.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.19915
PM7_Total_Energy_ev	-5090.51098
PM7_Electronic_Energy_ev	-43062.90912
PM7_Dipole_Debye	4.81071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	427.75
PM7_COSMO_Volue_cubic_ang	504.68
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	3.3342538299502107
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] naphthalene-2-carboxylate
SMILES	c1ccc2cc(ccc2c1)C(=O)ON=C(c3ccc4c(c3)OC(O4)(C)C)Cn5ccnc5
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1ccnc1
InChI	1/C25H21N3O4/c1-25(2)30-22-10-9-19(14-23(22)31-25)21(15-28-12-11-26-16-28)27-32-24(29)20-8-7-17-5-3-4-6-18(17)13-20/h3-14,16H,15H2,1-2H3
InChI_3D	1S/C25H21N3O4/c1-25(2)30-22-10-9-19(14-23(22)31-25)21(15-28-12-11-26-16-28)27-32-24(29)20-8-7-17-5-3-4-6-18(17)13-20/h3-14,16H,15H2,1-2H3/b27-21+
AuxInfo	1/0/N:23,24,1,2,3,4,5,6,7,8,11,12,9,10,25,13,14,15,17,16,20,18,19,21,22,26,27,28,29,30,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d11;;d3s5;d4s9s14;s6d9;s7d10;s8;s10d18;s17;s16;;s22;s22;s20;s11d13;w20;s12s13s25;d21;s18s22;s19s22;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-.3795,10.0531,0;.4921,9.5514,0;-1.244,9.5493,0;.4991,8.5459,0;-2.111,8.0454,0;-2.1112,7.0406,0;1.3628,5.0497,0;2.2307,5.5577,0;-.3666,7.0442,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2462,8.5477,0;-.3739,8.047,0;-1.239,6.5399,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-.3809,10.5531,0;.924,9.8032,0;-1.6772,9.7989,0;.9325,8.2964,0;-2.5443,8.2949,0;-2.544,6.7901,0;.929,5.2984,0;2.2306,6.0577,0;.0674,6.7959,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5197444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197444.sdf