CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04118_p0_t1 (4417)

Formula C₃₀H₂₆N₃O₄

MW 492.55

InChIKey UOOXASLXCNFJBL-JTWDCUAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.652

PSA 106.21

MR 154.023

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.26476

PM7_Total_Energy_ev -5764.76717

PM7_Electronic_Energy_ev -57927.63721

PM7_Dipole_Debye 5.51038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -4.845

PM7_COSMO_Area_square_ang 443.26

PM7_COSMO_Volue_cubic_ang 598.44

PM7_Electron_Affinity_ev 4.845

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 6.454

PM7_Global_Hardness_ev 3.227

PM7_Global_Softness_ev 0.3098853424233034

PM7_Chemical_Potential_ev -8.072

PM7_Electronigativity_ev 8.072

PM7_Back_Donation_Energy_ev -0.80675

PM7_Electrophilicity_ev 10.095628137589092

OPENEYE_Name (2~{S},8~{S})-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(2-naphthylmethyl)-5,8-dihydroimidazo[1,2-a]pyrazin-1-ium-3-one

SMILES c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3CC(=N2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO

Canonical_SMILES OO[C@]1(Cc2ccc3c(c2)cccc3)[NH]=C2N(C1=O)CC(=N[C@H]2Cc1ccccc1)c1ccc(cc1)O

InChI 1/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26,34,36H,17-19H2/p+1/fC30H26N3O4/h32H/q+1

InChI_3D 1S/C30H26N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26,32,34,36H,17-19H2/t26-,30-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,11,12,6,7,13,8,9,10,14,15,16,29,30,26,20,21,17,19,18,22,27,23,24,25,28,31,33,32,35,34,36,37/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;;s4;d5;d8;d9;s10;;d6s8;d7s16s17;s9d10;d11s12;s13d16;s14d15;s19;;;s23;s24;s25;s20s27;s21s28;d23s27;s24s25s26;d24s28;d25;s22;;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s29;s29;s30;s30;s33;s35;s36;/rC:-2.1899,-5.1521,0;7.9603,2.5422,0;8.1693,1.5585,0;-2.5352,-4.2136,0;-1.2055,-5.328,0;7.008,2.8489,0;7.4258,.8815,0;5.3097,2.4894,0;-1.7306,-.0076,0;-.8675,1.4975,0;-1.8895,-3.4432,0;-.5598,-4.5577,0;4.5618,1.8183,0;-2.6026,.4925,0;-1.7395,1.9976,0;5.7301,.5225,0;6.2611,2.1814,0;6.4713,1.1979,0;-.8675,.4975,0;-.8985,-3.6113,0;4.772,.8348,0;-2.6115,1.4976,0;;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-.2561,-2.8449,0;4.0289,.1656,0;0,-1.0058,0;1.736,0,0;2.6938,-1.3184,0;3.0029,1.262,0;-3.4789,1.9951,0;3.8211,-2.1509,0;4.029,-1.1727,0;-2.5111,-5.5353,0;8.3315,2.8773,0;8.6452,1.4053,0;-3.0277,-4.1277,0;-1.0349,-5.798,0;6.9043,3.338,0;7.5296,.3924,0;5.2059,2.9785,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.0621,-2.9739,0;-.0676,-4.6457,0;4.0863,1.9729,0;-3.0341,.24,0;-1.7395,2.4976,0;5.8352,.0337,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;-.6393,-2.5237,0;.1271,-3.1661,0;4.3635,-.206,0;3.6943,.5371,0;2.8483,-1.7939,0;-3.9112,1.7438,0;4.1927,-2.4854,0;

Duplicates DB04118_p0_t1;DB04118_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.sdf

Formula	C₃₀H₂₆N₃O₄
MW	492.55
InChIKey	UOOXASLXCNFJBL-JTWDCUAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.652
PSA	106.21
MR	154.023
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.26476
PM7_Total_Energy_ev	-5764.76717
PM7_Electronic_Energy_ev	-57927.63721
PM7_Dipole_Debye	5.51038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-4.845
PM7_COSMO_Area_square_ang	443.26
PM7_COSMO_Volue_cubic_ang	598.44
PM7_Electron_Affinity_ev	4.845
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	6.454
PM7_Global_Hardness_ev	3.227
PM7_Global_Softness_ev	0.3098853424233034
PM7_Chemical_Potential_ev	-8.072
PM7_Electronigativity_ev	8.072
PM7_Back_Donation_Energy_ev	-0.80675
PM7_Electrophilicity_ev	10.095628137589092
OPENEYE_Name	(2~{S},8~{S})-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(2-naphthylmethyl)-5,8-dihydroimidazo[1,2-a]pyrazin-1-ium-3-one
SMILES	c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3CC(=N2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO
Canonical_SMILES	OO[C@]1(Cc2ccc3c(c2)cccc3)[NH]=C2N(C1=O)CC(=N[C@H]2Cc1ccccc1)c1ccc(cc1)O
InChI	1/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26,34,36H,17-19H2/p+1/fC30H26N3O4/h32H/q+1
InChI_3D	1S/C30H26N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,26,32,34,36H,17-19H2/t26-,30-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,11,12,6,7,13,8,9,10,14,15,16,29,30,26,20,21,17,19,18,22,27,23,24,25,28,31,33,32,35,34,36,37/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;;s4;d5;d8;d9;s10;;d6s8;d7s16s17;s9d10;d11s12;s13d16;s14d15;s19;;;s23;s24;s25;s20s27;s21s28;d23s27;s24s25s26;d24s28;d25;s22;;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s29;s29;s30;s30;s33;s35;s36;/rC:-2.1899,-5.1521,0;7.9603,2.5422,0;8.1693,1.5585,0;-2.5352,-4.2136,0;-1.2055,-5.328,0;7.008,2.8489,0;7.4258,.8815,0;5.3097,2.4894,0;-1.7306,-.0076,0;-.8675,1.4975,0;-1.8895,-3.4432,0;-.5598,-4.5577,0;4.5618,1.8183,0;-2.6026,.4925,0;-1.7395,1.9976,0;5.7301,.5225,0;6.2611,2.1814,0;6.4713,1.1979,0;-.8675,.4975,0;-.8985,-3.6113,0;4.772,.8348,0;-2.6115,1.4976,0;;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-.2561,-2.8449,0;4.0289,.1656,0;0,-1.0058,0;1.736,0,0;2.6938,-1.3184,0;3.0029,1.262,0;-3.4789,1.9951,0;3.8211,-2.1509,0;4.029,-1.1727,0;-2.5111,-5.5353,0;8.3315,2.8773,0;8.6452,1.4053,0;-3.0277,-4.1277,0;-1.0349,-5.798,0;6.9043,3.338,0;7.5296,.3924,0;5.2059,2.9785,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.0621,-2.9739,0;-.0676,-4.6457,0;4.0863,1.9729,0;-3.0341,.24,0;-1.7395,2.4976,0;5.8352,.0337,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;-.6393,-2.5237,0;.1271,-3.1661,0;4.3635,-.206,0;3.6943,.5371,0;2.8483,-1.7939,0;-3.9112,1.7438,0;4.1927,-2.4854,0;
Duplicates	DB04118_p0_t1;DB04118_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p0_t1.sdf