CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183130_t0 (97983)

Formula C₁₇H₂₅Br₂NO₂

MW 435.2

InChIKey KUIICVNFNJTIGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 5.1165

PSA 38.66

MR 104.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.11153

PM7_Total_Energy_ev -3644.56214

PM7_Electronic_Energy_ev -24859.86457

PM7_Dipole_Debye 5.08605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 418.55

PM7_COSMO_Volue_cubic_ang 455.18

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 3.1265582044915923

OPENEYE_Name methyl (2~{R})-3-[(1~{E})-13,13-dibromotrideca-1,12-dienyl]-2~{H}-azirine-2-carboxylate

SMILES C1(=NC1C(=O)OC)C=CCCCCCCCCCC=C(Br)Br

Canonical_SMILES COC(=O)[C@@H]1N=C1/C=C/CCCCCCCCCC=C(Br)Br

InChI 1/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3

InChI_3D 1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m1/s1

AuxInfo 1/0/N:8,15,17,13,16,11,14,9,12,3,10,2,4,1,5,7,6,21,22,18,19,20/E:(18,19)/rA:47cCCCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;d4;;s1s6;;s3;s4;s9;s10;s11;s12;s13;s14;s15s16;d1s7;d6;s6s8;s5;s5;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-9.5228,-6.5052,0;-10.389,-6.0056,0;1.9399,.3413,0;1,0,0;3.6455,.0393,0;-1.731,-2.0009,0;-8.657,-6.0047,0;-2.5967,-2.5014,0;-7.7912,-5.5042,0;-3.4625,-3.0019,0;-6.9255,-5.0038,0;-4.3282,-3.5023,0;-6.0597,-4.5033,0;-5.194,-4.0028,0;.5,.8682,0;2.1143,1.326,0;2.7055,-.302,0;-11.2548,-6.5061,0;-10.3896,-5.0056,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-9.5225,-7.0052,0;1.0866,-.4924,0;3.8161,-.4306,0;3.4748,.5093,0;4.1154,.21,0;-1.4807,-2.4338,0;-1.9812,-1.5681,0;-8.9072,-5.5718,0;-8.4068,-6.4376,0;-2.3465,-2.9343,0;-2.847,-2.0685,0;-8.0415,-5.0713,0;-7.541,-5.9371,0;-3.2122,-3.4348,0;-3.7127,-2.569,0;-7.1757,-4.5709,0;-6.6753,-5.4366,0;-4.078,-3.9352,0;-4.5785,-3.0695,0;-6.31,-4.0704,0;-5.8095,-4.9362,0;-4.9437,-4.4357,0;-5.4442,-3.5699,0;

Duplicates ChEBI183130_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.sdf

Formula	C₁₇H₂₅Br₂NO₂
MW	435.2
InChIKey	KUIICVNFNJTIGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	5.1165
PSA	38.66
MR	104.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.11153
PM7_Total_Energy_ev	-3644.56214
PM7_Electronic_Energy_ev	-24859.86457
PM7_Dipole_Debye	5.08605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	418.55
PM7_COSMO_Volue_cubic_ang	455.18
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	3.1265582044915923
OPENEYE_Name	methyl (2~{R})-3-[(1~{E})-13,13-dibromotrideca-1,12-dienyl]-2~{H}-azirine-2-carboxylate
SMILES	C1(=NC1C(=O)OC)C=CCCCCCCCCCC=C(Br)Br
Canonical_SMILES	COC(=O)[C@@H]1N=C1/C=C/CCCCCCCCCC=C(Br)Br
InChI	1/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3
InChI_3D	1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m1/s1
AuxInfo	1/0/N:8,15,17,13,16,11,14,9,12,3,10,2,4,1,5,7,6,21,22,18,19,20/E:(18,19)/rA:47cCCCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;d4;;s1s6;;s3;s4;s9;s10;s11;s12;s13;s14;s15s16;d1s7;d6;s6s8;s5;s5;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8658,-.5005,0;-.8652,-1.5005,0;-9.5228,-6.5052,0;-10.389,-6.0056,0;1.9399,.3413,0;1,0,0;3.6455,.0393,0;-1.731,-2.0009,0;-8.657,-6.0047,0;-2.5967,-2.5014,0;-7.7912,-5.5042,0;-3.4625,-3.0019,0;-6.9255,-5.0038,0;-4.3282,-3.5023,0;-6.0597,-4.5033,0;-5.194,-4.0028,0;.5,.8682,0;2.1143,1.326,0;2.7055,-.302,0;-11.2548,-6.5061,0;-10.3896,-5.0056,0;-1.2989,-.2507,0;-.4321,-1.7502,0;-9.5225,-7.0052,0;1.0866,-.4924,0;3.8161,-.4306,0;3.4748,.5093,0;4.1154,.21,0;-1.4807,-2.4338,0;-1.9812,-1.5681,0;-8.9072,-5.5718,0;-8.4068,-6.4376,0;-2.3465,-2.9343,0;-2.847,-2.0685,0;-8.0415,-5.0713,0;-7.541,-5.9371,0;-3.2122,-3.4348,0;-3.7127,-2.569,0;-7.1757,-4.5709,0;-6.6753,-5.4366,0;-4.078,-3.9352,0;-4.5785,-3.0695,0;-6.31,-4.0704,0;-5.8095,-4.9362,0;-4.9437,-4.4357,0;-5.4442,-3.5699,0;
Duplicates	ChEBI183130_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t0.sdf