CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183130_t1 (97984)

Formula C₁₇H₂₅Br₂NO₂

MW 435.2

InChIKey QYWRYSGPVWZPIG-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 1.023

PM7_Total_Energy_ev -3644.12303

PM7_Electronic_Energy_ev -24870.71321

PM7_Dipole_Debye 4.53471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 417.9

PM7_COSMO_Volue_cubic_ang 456.38

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 3.2994070765661254

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

SMILES C1(C(=N1)C(=O)OC)C=CCCCCCCCCCC=C(Br)Br

Canonical_SMILES COC(=O)C1=N[C@@H]1/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/h10,12-14H,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/h10,12-14H,2-9,11H2,1H3/b12-10+/t14-/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;s1d7;d6;s6s8;s5;s5;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;.9399,.3413,0;1.1143,1.326,0;10.5137,4.7394,0;11.2793,4.0961,0;-1.8658,-.5005,0;-1,0,0;-2.731,-2.0009,0;2.0542,1.6674,0;9.5738,4.3981,0;2.9942,2.0087,0;8.6338,4.0567,0;3.9341,2.35,0;7.6939,3.7154,0;4.8741,2.6914,0;6.7539,3.3741,0;5.814,3.0327,0;-.5,.8682,0;-2.7321,-.0009,0;-1.8652,-1.5005,0;12.2192,4.4374,0;11.1049,3.1114,0;.0866,-.4924,0;1.3227,.0197,0;.7315,1.6477,0;10.6009,5.2318,0;-2.4807,-2.4338,0;-2.9812,-1.5681,0;-3.1638,-2.2512,0;1.8836,2.1373,0;2.2249,1.1974,0;9.7444,3.9281,0;9.4031,4.868,0;2.8235,2.4787,0;3.1649,1.5387,0;8.8045,3.5868,0;8.4632,4.5267,0;3.7635,2.82,0;4.1048,1.8801,0;7.8646,3.2454,0;7.5232,4.1854,0;4.7034,3.1614,0;5.0447,2.2214,0;6.9246,2.9041,0;6.5833,3.844,0;5.6433,3.5027,0;5.9847,2.5628,0;

Duplicates ChEBI183130_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.sdf

Formula	C₁₇H₂₅Br₂NO₂
MW	435.2
InChIKey	QYWRYSGPVWZPIG-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	1.023
PM7_Total_Energy_ev	-3644.12303
PM7_Electronic_Energy_ev	-24870.71321
PM7_Dipole_Debye	4.53471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	417.9
PM7_COSMO_Volue_cubic_ang	456.38
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	3.2994070765661254
OPENEYE_Name	methyl (2~{R})-2-[(1~{E})-13,13-dibromotrideca-1,12-dienyl]-2~{H}-azirine-3-carboxylate
SMILES	C1(C(=N1)C(=O)OC)C=CCCCCCCCCCC=C(Br)Br
Canonical_SMILES	COC(=O)C1=N[C@@H]1/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/h10,12-14H,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/h10,12-14H,2-9,11H2,1H3/b12-10+/t14-/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;s1d7;d6;s6s8;s5;s5;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;.9399,.3413,0;1.1143,1.326,0;10.5137,4.7394,0;11.2793,4.0961,0;-1.8658,-.5005,0;-1,0,0;-2.731,-2.0009,0;2.0542,1.6674,0;9.5738,4.3981,0;2.9942,2.0087,0;8.6338,4.0567,0;3.9341,2.35,0;7.6939,3.7154,0;4.8741,2.6914,0;6.7539,3.3741,0;5.814,3.0327,0;-.5,.8682,0;-2.7321,-.0009,0;-1.8652,-1.5005,0;12.2192,4.4374,0;11.1049,3.1114,0;.0866,-.4924,0;1.3227,.0197,0;.7315,1.6477,0;10.6009,5.2318,0;-2.4807,-2.4338,0;-2.9812,-1.5681,0;-3.1638,-2.2512,0;1.8836,2.1373,0;2.2249,1.1974,0;9.7444,3.9281,0;9.4031,4.868,0;2.8235,2.4787,0;3.1649,1.5387,0;8.8045,3.5868,0;8.4632,4.5267,0;3.7635,2.82,0;4.1048,1.8801,0;7.8646,3.2454,0;7.5232,4.1854,0;4.7034,3.1614,0;5.0447,2.2214,0;6.9246,2.9041,0;6.5833,3.844,0;5.6433,3.5027,0;5.9847,2.5628,0;
Duplicates	ChEBI183130_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183130_t1.sdf