CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02006_p7_t0 (2257)

Formula C₂₆H₂₄BrN₃O₄

MW 522.4

InChIKey UCEOLAINXJPTDK-UCEVUHDUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 4.4676

PSA 110.46

MR 145.203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 391.30182

PM7_Total_Energy_ev -5459.03698

PM7_Electronic_Energy_ev -49988.17061

PM7_Dipole_Debye 13.37762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.86

PM7_LUMO_Energy_ev -8.616

PM7_COSMO_Area_square_ang 465.76

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 8.616

PM7_Ionization_Energy_ev 13.86

PM7_Energy_Gap_ev 5.244

PM7_Global_Hardness_ev 2.622

PM7_Global_Softness_ev 0.38138825324180015

PM7_Chemical_Potential_ev -11.238

PM7_Electronigativity_ev 11.238

PM7_Back_Donation_Energy_ev -0.6555

PM7_Electrophilicity_ev 24.083265446224257

OPENEYE_Name (2~{S},8~{S})-8-benzyl-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazine-1,7-diium-3-one

SMILES c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3C=C([NH2+]2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO

Canonical_SMILES OO[C@]1(Cc2ccc(cc2)Br)[NH]=C2N(C1=O)C=C([NH2+][C@H]2Cc1ccccc1)c1ccc(cc1)O

InChI 1/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/p+2/fC26H24BrN3O4/h28-29H/q+2

InChI_3D 1S/C26H23BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28-29,31,33H,14-15H2/p+1/t22-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,23,20,21,22,24,34,28,27,29,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;;s21;s22;s15s23;s16s24;d21s24;s20s23;s19s21s22;d22;s17;;s24s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s25;s25;s26;s26;s28;s31;s32;s27;s28;/rC:-2.199,5.1544,0;-1.215,5.3329,0;-2.5419,4.215,0;-.861,-1.5012,0;-1.7306,.0001,0;-.5674,4.5641,0;-1.8943,3.4463,0;5.7223,-.5242,0;4.5614,-1.8136,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;6.4693,-1.1968,0;5.3084,-2.4862,0;-.8653,-.5012,0;-.9038,3.6169,0;4.7721,-.836,0;-2.605,-1.5089,0;6.2662,-2.1812,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;3.2858,.5022,0;-.2595,2.8521,0;4.029,-.1669,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;3.8209,2.1495,0;4.0289,1.1714,0;7.0094,-2.8503,0;-2.5211,5.5368,0;-1.0456,5.8033,0;-3.0343,4.128,0;-.4273,-1.75,0;-1.7306,.5001,0;-.0754,4.6533,0;-2.0658,2.9766,0;5.8255,-.035,0;4.0857,-1.9674,0;-1.7287,-2.5051,0;-3.0331,-.253,0;6.9444,-1.0408,0;5.2031,-2.9749,0;.8677,-.9979,0;1.1901,1.8961,0;.1229,3.1742,0;-.6419,2.53,0;3.6944,-.5385,0;4.3635,.2047,0;-.4922,.918,0;-3.4696,-2.5101,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;

Duplicates DB02006_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.sdf

Formula	C₂₆H₂₄BrN₃O₄
MW	522.4
InChIKey	UCEOLAINXJPTDK-UCEVUHDUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	4.4676
PSA	110.46
MR	145.203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	391.30182
PM7_Total_Energy_ev	-5459.03698
PM7_Electronic_Energy_ev	-49988.17061
PM7_Dipole_Debye	13.37762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.86
PM7_LUMO_Energy_ev	-8.616
PM7_COSMO_Area_square_ang	465.76
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	8.616
PM7_Ionization_Energy_ev	13.86
PM7_Energy_Gap_ev	5.244
PM7_Global_Hardness_ev	2.622
PM7_Global_Softness_ev	0.38138825324180015
PM7_Chemical_Potential_ev	-11.238
PM7_Electronigativity_ev	11.238
PM7_Back_Donation_Energy_ev	-0.6555
PM7_Electrophilicity_ev	24.083265446224257
OPENEYE_Name	(2~{S},8~{S})-8-benzyl-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazine-1,7-diium-3-one
SMILES	c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3C=C([NH2+]2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
Canonical_SMILES	OO[C@]1(Cc2ccc(cc2)Br)[NH]=C2N(C1=O)C=C([NH2+][C@H]2Cc1ccccc1)c1ccc(cc1)O
InChI	1/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/p+2/fC26H24BrN3O4/h28-29H/q+2
InChI_3D	1S/C26H23BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28-29,31,33H,14-15H2/p+1/t22-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,12,13,10,11,25,26,19,15,16,14,18,17,23,20,21,22,24,34,28,27,29,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14d19;;;s21;s22;s15s23;s16s24;d21s24;s20s23;s19s21s22;d22;s17;;s24s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s25;s25;s26;s26;s28;s31;s32;s27;s28;/rC:-2.199,5.1544,0;-1.215,5.3329,0;-2.5419,4.215,0;-.861,-1.5012,0;-1.7306,.0001,0;-.5674,4.5641,0;-1.8943,3.4463,0;5.7223,-.5242,0;4.5614,-1.8136,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;6.4693,-1.1968,0;5.3084,-2.4862,0;-.8653,-.5012,0;-.9038,3.6169,0;4.7721,-.836,0;-2.605,-1.5089,0;6.2662,-2.1812,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;3.2858,.5022,0;-.2595,2.8521,0;4.029,-.1669,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;3.8209,2.1495,0;4.0289,1.1714,0;7.0094,-2.8503,0;-2.5211,5.5368,0;-1.0456,5.8033,0;-3.0343,4.128,0;-.4273,-1.75,0;-1.7306,.5001,0;-.0754,4.6533,0;-2.0658,2.9766,0;5.8255,-.035,0;4.0857,-1.9674,0;-1.7287,-2.5051,0;-3.0331,-.253,0;6.9444,-1.0408,0;5.2031,-2.9749,0;.8677,-.9979,0;1.1901,1.8961,0;.1229,3.1742,0;-.6419,2.53,0;3.6944,-.5385,0;4.3635,.2047,0;-.4922,.918,0;-3.4696,-2.5101,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;
Duplicates	DB02006_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02006_p7_t0.sdf