CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02241_p7 (2500)

Formula C₂₆H₂₂N₃O₅

MW 456.48

InChIKey HOSWCJDTHOAORT-RTZKOSIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.185

PSA 128.66

MR 128.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.0954

PM7_Total_Energy_ev -5514.65901

PM7_Electronic_Energy_ev -50037.93185

PM7_Dipole_Debye 3.23842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.764

PM7_LUMO_Energy_ev -5.36

PM7_COSMO_Area_square_ang 420.31

PM7_COSMO_Volue_cubic_ang 536.92

PM7_Electron_Affinity_ev 5.36

PM7_Ionization_Energy_ev 11.764

PM7_Energy_Gap_ev 6.404

PM7_Global_Hardness_ev 3.202

PM7_Global_Softness_ev 0.3123048094940662

PM7_Chemical_Potential_ev -8.562

PM7_Electronigativity_ev 8.562

PM7_Back_Donation_Energy_ev -0.8005

PM7_Electrophilicity_ev 11.447196127420362

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

SMILES c1ccc(cc1)CC2=NC(=CN3C2=[NH+]C(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O

Canonical_SMILES OO[C@]1(Cc2ccc(cc2)O)[NH]=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O

InChI 1/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/p+1/fC26H22N3O5/h28H/q+1

InChI_3D 1S/C26H22N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,28,30-31,33H,14-15H2/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,20,22,23,24,27,28,29,32,31,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;s21;;s23;s15s21;s16s24;s20d21;d22s24;s19s22s23;d23;s17;s18;;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s31;s32;s33;s28;/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;4.5611,1.8123,0;5.7222,.5231,0;-2.6026,.4925,0;-1.7395,1.9976,0;5.3081,2.485,0;6.4691,1.1957,0;-.8675,.4975,0;.8669,-3.5037,0;4.772,.8348,0;-2.6115,1.4976,0;6.2659,2.1801,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;.8674,-2.5037,0;4.0289,.1656,0;0,-1.0058,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;-3.4789,1.9951,0;7.009,2.8493,0;3.8211,-2.1509,0;4.029,-1.1727,0;.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;4.0854,1.9661,0;5.8255,.0339,0;-3.0341,.24,0;-1.7395,2.4976,0;5.2027,2.9738,0;6.9442,1.0399,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.3635,-.206,0;3.6943,.5371,0;-3.9112,1.7438,0;6.905,3.3384,0;4.1927,-2.4854,0;2.8483,-1.7939,0;

Duplicates DB02241_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.sdf

Formula	C₂₆H₂₂N₃O₅
MW	456.48
InChIKey	HOSWCJDTHOAORT-RTZKOSIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.185
PSA	128.66
MR	128.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.0954
PM7_Total_Energy_ev	-5514.65901
PM7_Electronic_Energy_ev	-50037.93185
PM7_Dipole_Debye	3.23842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.764
PM7_LUMO_Energy_ev	-5.36
PM7_COSMO_Area_square_ang	420.31
PM7_COSMO_Volue_cubic_ang	536.92
PM7_Electron_Affinity_ev	5.36
PM7_Ionization_Energy_ev	11.764
PM7_Energy_Gap_ev	6.404
PM7_Global_Hardness_ev	3.202
PM7_Global_Softness_ev	0.3123048094940662
PM7_Chemical_Potential_ev	-8.562
PM7_Electronigativity_ev	8.562
PM7_Back_Donation_Energy_ev	-0.8005
PM7_Electrophilicity_ev	11.447196127420362
OPENEYE_Name	(2~{S})-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-1-ium-3-one
SMILES	c1ccc(cc1)CC2=NC(=CN3C2=[NH+]C(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
Canonical_SMILES	OO[C@]1(Cc2ccc(cc2)O)[NH]=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O
InChI	1/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/p+1/fC26H22N3O5/h28H/q+1
InChI_3D	1S/C26H22N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,28,30-31,33H,14-15H2/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,21,20,22,23,24,27,28,29,32,31,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;s21;;s23;s15s21;s16s24;s20d21;d22s24;s19s22s23;d23;s17;s18;;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s25;s25;s26;s26;s31;s32;s33;s28;/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;4.5611,1.8123,0;5.7222,.5231,0;-2.6026,.4925,0;-1.7395,1.9976,0;5.3081,2.485,0;6.4691,1.1957,0;-.8675,.4975,0;.8669,-3.5037,0;4.772,.8348,0;-2.6115,1.4976,0;6.2659,2.1801,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;.8674,-2.5037,0;4.0289,.1656,0;0,-1.0058,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;-3.4789,1.9951,0;7.009,2.8493,0;3.8211,-2.1509,0;4.029,-1.1727,0;.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;4.0854,1.9661,0;5.8255,.0339,0;-3.0341,.24,0;-1.7395,2.4976,0;5.2027,2.9738,0;6.9442,1.0399,0;.868,1.0079,0;.3674,-2.5034,0;1.3674,-2.504,0;4.3635,-.206,0;3.6943,.5371,0;-3.9112,1.7438,0;6.905,3.3384,0;4.1927,-2.4854,0;2.8483,-1.7939,0;
Duplicates	DB02241_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02241_p7.sdf