CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191073_s0 (104936)

Formula C₁₆H₁₃BrO₂

MW 317.18

InChIKey BYUCSFWXCMTYOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.4967

PSA 26.3

MR 79.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.66939

PM7_Total_Energy_ev -2952.6601

PM7_Electronic_Energy_ev -19765.13528

PM7_Dipole_Debye 4.1951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 286.96

PM7_COSMO_Volue_cubic_ang 319.63

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.0775783648357224

OPENEYE_Name (3~{S},6~{E})-6-(bromomethylene)-3-(1-naphthyl)tetrahydropyran-2-one

SMILES c1ccc2c(c1)cccc2C3C(=O)OC(=CBr)CC3

Canonical_SMILES Br/C=C/1CC[C@H](C(=O)O1)c1cccc2c1cccc2

InChI 1/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2

InChI_3D 1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,14,15,13,8,11,9,10,16,12,19,17,18/rA:32cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;w11;s11;s14;s10s12s15;d12;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s15;s16;/rC:4.5239,-1.5064,0;3.5329,-1.6774,0;3.9308,1.9174,0;4.8669,-.5665,0;2.8849,-.9085,0;4.5728,1.1443,0;2.94,1.7451,0;4.2285,.2054,0;3.2377,.0331,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;4.8445,-1.8901,0;3.3615,-2.1471,0;4.1036,2.3866,0;5.3596,-.4816,0;2.3922,-.9936,0;5.0655,1.2293,0;2.6199,2.1292,0;-1.7365,2.5001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0376,.0273,0;

Duplicates ChEBI191073_s0;ChEBI194260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.sdf

Formula	C₁₆H₁₃BrO₂
MW	317.18
InChIKey	BYUCSFWXCMTYOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.4967
PSA	26.3
MR	79.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.66939
PM7_Total_Energy_ev	-2952.6601
PM7_Electronic_Energy_ev	-19765.13528
PM7_Dipole_Debye	4.1951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	286.96
PM7_COSMO_Volue_cubic_ang	319.63
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.0775783648357224
OPENEYE_Name	(3~{S},6~{E})-6-(bromomethylene)-3-(1-naphthyl)tetrahydropyran-2-one
SMILES	c1ccc2c(c1)cccc2C3C(=O)OC(=CBr)CC3
Canonical_SMILES	Br/C=C/1CC[C@H](C(=O)O1)c1cccc2c1cccc2
InChI	1/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2
InChI_3D	1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,14,15,13,8,11,9,10,16,12,19,17,18/rA:32cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;w11;s11;s14;s10s12s15;d12;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s15;s16;/rC:4.5239,-1.5064,0;3.5329,-1.6774,0;3.9308,1.9174,0;4.8669,-.5665,0;2.8849,-.9085,0;4.5728,1.1443,0;2.94,1.7451,0;4.2285,.2054,0;3.2377,.0331,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;1.735,2.0001,0;0,2.0104,0;-2.5995,1.4976,0;4.8445,-1.8901,0;3.3615,-2.1471,0;4.1036,2.3866,0;5.3596,-.4816,0;2.3922,-.9936,0;5.0655,1.2293,0;2.6199,2.1292,0;-1.7365,2.5001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0376,.0273,0;
Duplicates	ChEBI191073_s0;ChEBI194260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191073_s0.sdf