CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193875_p7 (107201)

Formula C₁₁H₁₁BrN₅O

MW 309.14

InChIKey BUVCZMAMYHMOPB-XWMLDYBWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.1083

PSA 93.66

MR 81.5598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.44667

PM7_Total_Energy_ev -2941.05751

PM7_Electronic_Energy_ev -18719.52674

PM7_Dipole_Debye 16.40733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.254

PM7_LUMO_Energy_ev -4.584

PM7_COSMO_Area_square_ang 269.38

PM7_COSMO_Volue_cubic_ang 285.72

PM7_Electron_Affinity_ev 4.584

PM7_Ionization_Energy_ev 12.254

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -8.419

PM7_Electronigativity_ev 8.419

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 9.24114224250326

OPENEYE_Name 5-bromo-6-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)-1~{H}-quinoxalin-2-one

SMILES c1cc(c(c2c1[nH]c(=O)cn2)Br)NC3=[NH+]CCN3

Canonical_SMILES O=c1cnc2c([nH]1)ccc(c2Br)NC1=[NH]CCN1

InChI 1/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)/p+1/fC11H11BrN5O/h13-14,16-17H/q+1

InChI_3D 1S/C11H11BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5,13-14,17H,3-4H2,(H,16,18)

AuxInfo 1/1/N:2,1,10,11,7,5,4,8,6,3,9,18,13,15,12,14,16,17/E:(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NNNOBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s3d7;d9s10;s4s8;s9s11;s5s9;d8;s6;s1;s2;s7;s10;s10;s11;s11;s14;s15;s16;s13;/rC:.8679,.5078,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,-1.5035,0;3.4748,-1.0035,0;3.4735,.0022,0;-1.732,-1.0082,0;-2.8187,.1958,0;-3.3163,-.6716,0;2.6038,-1.5046,0;-1.8391,-.0123,0;2.6012,.5067,0;-2.6495,-1.4171,0;-.8653,-1.5069,0;4.3394,.5024,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9078,-1.2536,0;-2.6646,.6715,0;-3.2758,.3984,0;-3.721,-.378,0;-3.6513,-1.0427,0;2.5999,1.0067,0;-2.7541,-1.9061,0;-.8646,-2.0069,0;-1.468,.3228,0;

Duplicates ChEBI193875_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.sdf

Formula	C₁₁H₁₁BrN₅O
MW	309.14
InChIKey	BUVCZMAMYHMOPB-XWMLDYBWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.1083
PSA	93.66
MR	81.5598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.44667
PM7_Total_Energy_ev	-2941.05751
PM7_Electronic_Energy_ev	-18719.52674
PM7_Dipole_Debye	16.40733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.254
PM7_LUMO_Energy_ev	-4.584
PM7_COSMO_Area_square_ang	269.38
PM7_COSMO_Volue_cubic_ang	285.72
PM7_Electron_Affinity_ev	4.584
PM7_Ionization_Energy_ev	12.254
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-8.419
PM7_Electronigativity_ev	8.419
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	9.24114224250326
OPENEYE_Name	5-bromo-6-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)-1~{H}-quinoxalin-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)cn2)Br)NC3=[NH+]CCN3
Canonical_SMILES	O=c1cnc2c([nH]1)ccc(c2Br)NC1=[NH]CCN1
InChI	1/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)/p+1/fC11H11BrN5O/h13-14,16-17H/q+1
InChI_3D	1S/C11H11BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5,13-14,17H,3-4H2,(H,16,18)
AuxInfo	1/1/N:2,1,10,11,7,5,4,8,6,3,9,18,13,15,12,14,16,17/E:(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NNNOBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s3d7;d9s10;s4s8;s9s11;s5s9;d8;s6;s1;s2;s7;s10;s10;s11;s11;s14;s15;s16;s13;/rC:.8679,.5078,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,-1.5035,0;3.4748,-1.0035,0;3.4735,.0022,0;-1.732,-1.0082,0;-2.8187,.1958,0;-3.3163,-.6716,0;2.6038,-1.5046,0;-1.8391,-.0123,0;2.6012,.5067,0;-2.6495,-1.4171,0;-.8653,-1.5069,0;4.3394,.5024,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9078,-1.2536,0;-2.6646,.6715,0;-3.2758,.3984,0;-3.721,-.378,0;-3.6513,-1.0427,0;2.5999,1.0067,0;-2.7541,-1.9061,0;-.8646,-2.0069,0;-1.468,.3228,0;
Duplicates	ChEBI193875_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p7.sdf