CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193875_p0 (107200)

Formula C₁₁H₁₀BrN₅O

MW 308.14

InChIKey BUVCZMAMYHMOPB-NGCIAFQQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 0.8941

PSA 82.17

MR 80.5971

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.29505

PM7_Total_Energy_ev -2933.5222

PM7_Electronic_Energy_ev -18334.18326

PM7_Dipole_Debye 5.81068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 267.81

PM7_COSMO_Volue_cubic_ang 284.27

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 3.476387297591509

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

SMILES c1cc(c(c2c1[nH]c(=O)cn2)Br)NC3=NCCN3

Canonical_SMILES O=c1cnc2c([nH]1)ccc(c2Br)NC1=NCCN1

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)/f/h13,16-17H

InChI_3D 1S/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)

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:2,1,11,10,7,5,4,8,6,3,9,18,15,13,12,14,16,17/rA:28nCCCCCCCCCCCNNNNNOBrHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s3d7;d9s10;s4s8;s9s11;s5s9;d8;s6;s1;s2;s7;s10;s10;s11;s11;s14;s15;s16;/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;-.8639,-2.5069,0;-.3601,-4.0485,0;-1.3601,-4.0486,0;2.6038,-1.5046,0;-.0533,-3.0953,0;2.6012,.5067,0;-1.6751,-3.0993,0;-.8653,-1.5069,0;4.3394,.5024,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9078,-1.2536,0;.1292,-4.1516,0;-.4119,-4.5458,0;-1.3068,-4.5458,0;-1.8488,-4.1546,0;2.5999,1.0067,0;-2.1513,-2.9468,0;-1.2987,-1.2575,0;

Duplicates ChEBI193875_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.sdf

Formula	C₁₁H₁₀BrN₅O
MW	308.14
InChIKey	BUVCZMAMYHMOPB-NGCIAFQQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	0.8941
PSA	82.17
MR	80.5971
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.29505
PM7_Total_Energy_ev	-2933.5222
PM7_Electronic_Energy_ev	-18334.18326
PM7_Dipole_Debye	5.81068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	267.81
PM7_COSMO_Volue_cubic_ang	284.27
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	3.476387297591509
OPENEYE_Name	5-bromo-6-(4,5-dihydro-1~{H}-imidazol-2-ylamino)-1~{H}-quinoxalin-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)cn2)Br)NC3=NCCN3
Canonical_SMILES	O=c1cnc2c([nH]1)ccc(c2Br)NC1=NCCN1
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)/f/h13,16-17H
InChI_3D	1S/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)
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:2,1,11,10,7,5,4,8,6,3,9,18,15,13,12,14,16,17/rA:28nCCCCCCCCCCCNNNNNOBrHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s10;s3d7;d9s10;s4s8;s9s11;s5s9;d8;s6;s1;s2;s7;s10;s10;s11;s11;s14;s15;s16;/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;-.8639,-2.5069,0;-.3601,-4.0485,0;-1.3601,-4.0486,0;2.6038,-1.5046,0;-.0533,-3.0953,0;2.6012,.5067,0;-1.6751,-3.0993,0;-.8653,-1.5069,0;4.3394,.5024,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9078,-1.2536,0;.1292,-4.1516,0;-.4119,-4.5458,0;-1.3068,-4.5458,0;-1.8488,-4.1546,0;2.5999,1.0067,0;-2.1513,-2.9468,0;-1.2987,-1.2575,0;
Duplicates	ChEBI193875_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193875_p0.sdf