CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183781 (98567)

Formula C₈H₁₁BrN₂O₂

MW 247.09

InChIKey ISCGRIWEGHGXSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.6677

PSA 44.12

MR 52.2415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.19387

PM7_Total_Energy_ev -2315.64788

PM7_Electronic_Energy_ev -12717.91952

PM7_Dipole_Debye 4.82299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 237.39

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.392360325621251

OPENEYE_Name ethyl 4-bromo-1,5-dimethyl-pyrazole-3-carboxylate

SMILES c1(c(nn(c1C)C)C(=O)OCC)Br

Canonical_SMILES CCOC(=O)c1nn(c(c1Br)C)C

InChI 1/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3

InChI_3D 1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3

AuxInfo 1/0/N:6,5,7,8,3,1,2,4,13,9,10,11,12/rA:24nCCCCCCCCNNOOBrHHHHHHHHHHH/rB:s1;d1;s2;s3;;;s6;d2;s3s7s9;d4;s4s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;-3.2604,-.0516,0;2.2648,1.2595,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;-.5888,-.8082,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.7848,-.2059,0;-3.736,.1027,0;-3.4147,-.5272,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.7974,1.3752,0;-3.4273,1.0539,0;

Duplicates ChEBI183781

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.sdf

Formula	C₈H₁₁BrN₂O₂
MW	247.09
InChIKey	ISCGRIWEGHGXSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.6677
PSA	44.12
MR	52.2415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.19387
PM7_Total_Energy_ev	-2315.64788
PM7_Electronic_Energy_ev	-12717.91952
PM7_Dipole_Debye	4.82299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	237.39
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.392360325621251
OPENEYE_Name	ethyl 4-bromo-1,5-dimethyl-pyrazole-3-carboxylate
SMILES	c1(c(nn(c1C)C)C(=O)OCC)Br
Canonical_SMILES	CCOC(=O)c1nn(c(c1Br)C)C
InChI	1/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChI_3D	1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
AuxInfo	1/0/N:6,5,7,8,3,1,2,4,13,9,10,11,12/rA:24nCCCCCCCCNNOOBrHHHHHHHHHHH/rB:s1;d1;s2;s3;;;s6;d2;s3s7s9;d4;s4s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;-3.2604,-.0516,0;2.2648,1.2595,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;-.5888,-.8082,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.7848,-.2059,0;-3.736,.1027,0;-3.4147,-.5272,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.7974,1.3752,0;-3.4273,1.0539,0;
Duplicates	ChEBI183781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183781.sdf