CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2311_t1 (543)

Formula C₂₆H₂₁N₃O₃

MW 423.47

InChIKey LNCOEGVEEQDKGX-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 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.6947

PSA 90.88

MR 123.398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.79595

PM7_Total_Energy_ev -4919.60488

PM7_Electronic_Energy_ev -42362.86485

PM7_Dipole_Debye 2.42845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 428.82

PM7_COSMO_Volue_cubic_ang 506.31

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.0870445997458704

OPENEYE_Name 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol

SMILES c1ccc(cc1)Cc2c3nc(c(n3cc(n2)c4ccc(cc4)O)O)Cc5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)Cc1nc2n(c1O)cc(nc2Cc1ccccc1)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/h1-13,16,30-32H,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/h1-13,16,30-32H,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;;s21;;d23;s15s21;s16s23;d22s23;s20d21;s19s22s24;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s30;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;2.6683,1.6336,0;-3.9112,1.7438,0;8.5462,-.0703,0;

Duplicates ChEBI2311_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.sdf

Formula	C₂₆H₂₁N₃O₃
MW	423.47
InChIKey	LNCOEGVEEQDKGX-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	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.6947
PSA	90.88
MR	123.398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.79595
PM7_Total_Energy_ev	-4919.60488
PM7_Electronic_Energy_ev	-42362.86485
PM7_Dipole_Debye	2.42845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	428.82
PM7_COSMO_Volue_cubic_ang	506.31
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.0870445997458704
OPENEYE_Name	8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
SMILES	c1ccc(cc1)Cc2c3nc(c(n3cc(n2)c4ccc(cc4)O)O)Cc5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)Cc1nc2n(c1O)cc(nc2Cc1ccccc1)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/h1-13,16,30-32H,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/h1-13,16,30-32H,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;;s21;;d23;s15s21;s16s23;d22s23;s20d21;s19s22s24;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s30;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;2.6683,1.6336,0;-3.9112,1.7438,0;8.5462,-.0703,0;
Duplicates	ChEBI2311_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2311_t1.sdf