CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2311_t0 (542)

Formula C₂₆H₂₁N₃O₃

MW 423.47

InChIKey YHIPILPTUVMWQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.2824

PSA 90.62

MR 124.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.64055

PM7_Total_Energy_ev -4919.615

PM7_Electronic_Energy_ev -41811.6074

PM7_Dipole_Debye 8.06708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.598

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 433.85

PM7_COSMO_Volue_cubic_ang 503.69

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 7.598

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 2.7225185851318945

OPENEYE_Name 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7~{H}-imidazo[1,2-a]pyrazin-3-one

SMILES c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)O)Cc5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)Cc1nc2n(c1=O)cc([nH]c2Cc1ccccc1)c1ccc(cc1)O

InChI 1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2

InChI_3D 1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2

AuxInfo 1/0/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,32,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;d21;;s23;s15s21;s16s23;s22d23;s20s21;s19s22s24;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s28;s31;s32;/rC:.8657,-5.5141,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7832,.364,0;5.7834,-1.371,0;-2.6026,.4925,0;-1.7395,1.9976,0;6.7884,.3641,0;6.7886,-1.3709,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;7.2962,-.5034,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;4.2858,-.5035,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.0029,1.262,0;-3.4789,1.9951,0;8.2962,-.5033,0;.8655,-6.0141,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5326,.7967,0;5.5327,-1.8036,0;-3.0341,.24,0;-1.7395,2.4976,0;7.0371,.7979,0;7.0373,-1.8046,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;-3.9112,1.7438,0;8.5462,-.0703,0;

Duplicates ChEBI2311_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.sdf

Formula	C₂₆H₂₁N₃O₃
MW	423.47
InChIKey	YHIPILPTUVMWQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.2824
PSA	90.62
MR	124.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.64055
PM7_Total_Energy_ev	-4919.615
PM7_Electronic_Energy_ev	-41811.6074
PM7_Dipole_Debye	8.06708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.598
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	433.85
PM7_COSMO_Volue_cubic_ang	503.69
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	7.598
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	2.7225185851318945
OPENEYE_Name	8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7~{H}-imidazo[1,2-a]pyrazin-3-one
SMILES	c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)O)Cc5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)Cc1nc2n(c1=O)cc([nH]c2Cc1ccccc1)c1ccc(cc1)O
InChI	1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2
InChI_3D	1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2
AuxInfo	1/0/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,23,20,22,24,28,27,29,32,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;d21;;s23;s15s21;s16s23;s22d23;s20s21;s19s22s24;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s28;s31;s32;/rC:.8657,-5.5141,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7832,.364,0;5.7834,-1.371,0;-2.6026,.4925,0;-1.7395,1.9976,0;6.7884,.3641,0;6.7886,-1.3709,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;7.2962,-.5034,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;4.2858,-.5035,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.0029,1.262,0;-3.4789,1.9951,0;8.2962,-.5033,0;.8655,-6.0141,0;-.4343,-5.2665,0;2.166,-5.268,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5326,.7967,0;5.5327,-1.8036,0;-3.0341,.24,0;-1.7395,2.4976,0;7.0371,.7979,0;7.0373,-1.8046,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.4327,-1.2564,0;-3.9112,1.7438,0;8.5462,-.0703,0;
Duplicates	ChEBI2311_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t0.sdf