CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188658_s0 (102968)

Formula C₁₅H₁₅BrO

MW 291.19

InChIKey YUMPEHZMZDNUNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.8993

PSA 20.23

MR 74.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.7951

PM7_Total_Energy_ev -2562.23573

PM7_Electronic_Energy_ev -17499.55196

PM7_Dipole_Debye 2.78144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 261.66

PM7_COSMO_Volue_cubic_ang 307.84

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.4492271138300197

OPENEYE_Name (2~{S})-2-(2-bromophenyl)-1-phenyl-propan-2-ol

SMILES c1ccc(cc1)CC(c2ccccc2Br)(C)O

Canonical_SMILES Brc1ccccc1[C@](Cc1ccccc1)(O)C

InChI 1/C15H15BrO/c1-15(17,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,17H,11H2,1H3

InChI_3D 1S/C15H15BrO/c1-15(17,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,17H,11H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,14,10,11,12,15,17,16/E:(3,4)(7,8)/rA:32cCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11s13s14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2501,3.1383,0;3.7551,4.0015,0;-.8675,1.5027,0;.8675,1.5027,0;2.25,3.1384,0;3.2551,4.8735,0;0,2.0104,0;1.75,4.0104,0;2.25,4.8824,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1.7526,5.7499,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4988,2.7046,0;4.2551,3.9993,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9994,2.7058,0;3.5077,5.305,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.25,4.4434,0;

Duplicates ChEBI188658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.sdf

Formula	C₁₅H₁₅BrO
MW	291.19
InChIKey	YUMPEHZMZDNUNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.8993
PSA	20.23
MR	74.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.7951
PM7_Total_Energy_ev	-2562.23573
PM7_Electronic_Energy_ev	-17499.55196
PM7_Dipole_Debye	2.78144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	261.66
PM7_COSMO_Volue_cubic_ang	307.84
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.4492271138300197
OPENEYE_Name	(2~{S})-2-(2-bromophenyl)-1-phenyl-propan-2-ol
SMILES	c1ccc(cc1)CC(c2ccccc2Br)(C)O
Canonical_SMILES	Brc1ccccc1[C@](Cc1ccccc1)(O)C
InChI	1/C15H15BrO/c1-15(17,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,17H,11H2,1H3
InChI_3D	1S/C15H15BrO/c1-15(17,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-10,17H,11H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,14,10,11,12,15,17,16/E:(3,4)(7,8)/rA:32cCCCCCCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11s13s14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2501,3.1383,0;3.7551,4.0015,0;-.8675,1.5027,0;.8675,1.5027,0;2.25,3.1384,0;3.2551,4.8735,0;0,2.0104,0;1.75,4.0104,0;2.25,4.8824,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1.7526,5.7499,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4988,2.7046,0;4.2551,3.9993,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9994,2.7058,0;3.5077,5.305,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.25,4.4434,0;
Duplicates	ChEBI188658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188658_s0.sdf