CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08101 (7649)

Formula C₁₄H₁₀Br₂O

MW 354.04

InChIKey WMVYUPRIADVLTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.0876

PSA 20.23

MR 79.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.76441

PM7_Total_Energy_ev -2593.69597

PM7_Electronic_Energy_ev -15367.73141

PM7_Dipole_Debye 2.53257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 287.87

PM7_COSMO_Volue_cubic_ang 305.68

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.9979035571445887

OPENEYE_Name 2,6-dibromo-4-[(~{E})-styryl]phenol

SMILES c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br

Canonical_SMILES Brc1cc(/C=C/c2ccccc2)cc(c1O)Br

InChI 1/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H

InChI_3D 1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,11,12,10,16,17,15/E:(2,3)(4,5)(8,9)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOBrBrHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8661,6.5156,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;-.8617,7.5155,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.2937,7.7675,0;

Duplicates DB08101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.sdf

Formula	C₁₄H₁₀Br₂O
MW	354.04
InChIKey	WMVYUPRIADVLTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.0876
PSA	20.23
MR	79.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.76441
PM7_Total_Energy_ev	-2593.69597
PM7_Electronic_Energy_ev	-15367.73141
PM7_Dipole_Debye	2.53257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	287.87
PM7_COSMO_Volue_cubic_ang	305.68
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.9979035571445887
OPENEYE_Name	2,6-dibromo-4-[(~{E})-styryl]phenol
SMILES	c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br
Canonical_SMILES	Brc1cc(/C=C/c2ccccc2)cc(c1O)Br
InChI	1/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H
InChI_3D	1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,11,12,10,16,17,15/E:(2,3)(4,5)(8,9)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOBrBrHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8661,6.5156,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;-.8617,7.5155,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.2937,7.7675,0;
Duplicates	DB08101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08101.sdf