CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16531_t0 (5701)

Formula C₂₆H₂₁N₃O₂

MW 407.47

InChIKey KAEGGIFPLJZUOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.5768

PSA 70.39

MR 122.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.99693

PM7_Total_Energy_ev -4624.19194

PM7_Electronic_Energy_ev -39477.57567

PM7_Dipole_Debye 7.20898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.57

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 424.19

PM7_COSMO_Volue_cubic_ang 492.87

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 7.57

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 2.68893928035982

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

SMILES c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)O)Cc5ccccc5

Canonical_SMILES Oc1ccc(cc1)c1[nH]c(Cc2ccccc2)c2n(c1)c(=O)c(n2)Cc1ccccc1

InChI 1/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2

InChI_3D 1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,25,26,19,16,17,15,18,21,23,20,22,24,28,27,29,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15d19;;d21;;s23;s16s21;s17s23;s22d23;s20s21;s19s22s24;d24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s25;s25;s26;s26;s28;s31;/rC:.8657,-5.5141,0;7.2962,-.5034,0;-.0015,-5.0161,0;1.7335,-5.0171,0;6.7988,-1.3709,0;6.7987,.3641,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7936,-1.371,0;5.7935,.364,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;.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;.8655,-6.0141,0;7.7962,-.5033,0;-.4343,-5.2665,0;2.166,-5.268,0;7.0494,-1.8035,0;7.0493,.7968,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5449,-1.8047,0;5.5447,.7978,0;-3.0341,.24,0;-1.7395,2.4976,0;.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;

Duplicates ChEBI16531_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.sdf

Formula	C₂₆H₂₁N₃O₂
MW	407.47
InChIKey	KAEGGIFPLJZUOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.5768
PSA	70.39
MR	122.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.99693
PM7_Total_Energy_ev	-4624.19194
PM7_Electronic_Energy_ev	-39477.57567
PM7_Dipole_Debye	7.20898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.57
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	424.19
PM7_COSMO_Volue_cubic_ang	492.87
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	7.57
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	2.68893928035982
OPENEYE_Name	2,8-dibenzyl-6-(4-hydroxyphenyl)-7~{H}-imidazo[1,2-a]pyrazin-3-one
SMILES	c1ccc(cc1)Cc2c-3nc(c(=O)n3cc([nH]2)c4ccc(cc4)O)Cc5ccccc5
Canonical_SMILES	Oc1ccc(cc1)c1[nH]c(Cc2ccccc2)c2n(c1)c(=O)c(n2)Cc1ccccc1
InChI	1/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2
InChI_3D	1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,25,26,19,16,17,15,18,21,23,20,22,24,28,27,29,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15d19;;d21;;s23;s16s21;s17s23;s22d23;s20s21;s19s22s24;d24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s25;s25;s26;s26;s28;s31;/rC:.8657,-5.5141,0;7.2962,-.5034,0;-.0015,-5.0161,0;1.7335,-5.0171,0;6.7988,-1.3709,0;6.7987,.3641,0;-1.7306,-.0076,0;-.8675,1.4975,0;-.0009,-4.0109,0;1.7341,-4.0119,0;5.7936,-1.371,0;5.7935,.364,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;.8669,-3.5037,0;5.2858,-.5035,0;-2.6115,1.4976,0;.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;.8655,-6.0141,0;7.7962,-.5033,0;-.4343,-5.2665,0;2.166,-5.268,0;7.0494,-1.8035,0;7.0493,.7968,0;-1.7284,-.5076,0;-.4348,1.7481,0;-.4345,-3.7619,0;2.168,-3.7634,0;5.5449,-1.8047,0;5.5447,.7978,0;-3.0341,.24,0;-1.7395,2.4976,0;.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;
Duplicates	ChEBI16531_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16531_t0.sdf