CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20787 (7275)

Formula C₂₀H₁₅Br

MW 335.24

InChIKey IBWBDNBSIFGSLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.3495

PSA 0

MR 96.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.30031

PM7_Total_Energy_ev -2880.50253

PM7_Electronic_Energy_ev -21687.30958

PM7_Dipole_Debye 2.43257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 302.18

PM7_COSMO_Volue_cubic_ang 350.46

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 6.644

PM7_Global_Hardness_ev 3.322

PM7_Global_Softness_ev 0.30102347983142685

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.8305

PM7_Electrophilicity_ev 3.363113937387116

OPENEYE_Name 7-(bromomethyl)-12-methyl-benzo[a]anthracene

SMILES c1ccc2c(c1)ccc3c2c(c4ccccc4c3CBr)C

Canonical_SMILES BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3

InChI 1/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3

InChI_3D 1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3

AuxInfo 1/0/N:19,1,2,4,3,5,8,6,7,9,10,20,18,11,14,12,13,15,17,16,21/rA:36nCCCCCCCCCCCCCCCCCCCCBrHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5s9;d6s11;d7;d8s13;s10;s12s15;s13d15;s14d16;s18;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-3.4981,.7622,0;-3.5161,-4.0056,0;-3.5206,-5.0056,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;-4.0161,-4.0034,0;-3.0161,-4.0078,0;

Duplicates ChEBI20787

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.sdf

Formula	C₂₀H₁₅Br
MW	335.24
InChIKey	IBWBDNBSIFGSLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.3495
PSA	0
MR	96.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.30031
PM7_Total_Energy_ev	-2880.50253
PM7_Electronic_Energy_ev	-21687.30958
PM7_Dipole_Debye	2.43257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	302.18
PM7_COSMO_Volue_cubic_ang	350.46
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	6.644
PM7_Global_Hardness_ev	3.322
PM7_Global_Softness_ev	0.30102347983142685
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.8305
PM7_Electrophilicity_ev	3.363113937387116
OPENEYE_Name	7-(bromomethyl)-12-methyl-benzo[a]anthracene
SMILES	c1ccc2c(c1)ccc3c2c(c4ccccc4c3CBr)C
Canonical_SMILES	BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
InChI	1/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
InChI_3D	1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
AuxInfo	1/0/N:19,1,2,4,3,5,8,6,7,9,10,20,18,11,14,12,13,15,17,16,21/rA:36nCCCCCCCCCCCCCCCCCCCCBrHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5s9;d6s11;d7;d8s13;s10;s12s15;s13d15;s14d16;s18;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-3.4981,.7622,0;-3.5161,-4.0056,0;-3.5206,-5.0056,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;-4.0161,-4.0034,0;-3.0161,-4.0078,0;
Duplicates	ChEBI20787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20787.sdf