CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34590_s0 (11092)

Formula C₁₅H₂₂BrNO

MW 312.25

InChIKey WZDDLAZXUYIVMU-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.2384

PSA 29.1

MR 80.3587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.90215

PM7_Total_Energy_ev -2844.22915

PM7_Electronic_Energy_ev -21221.21686

PM7_Dipole_Debye 3.0943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 297.53

PM7_COSMO_Volue_cubic_ang 354.31

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.356002647183397

OPENEYE_Name (2~{R})-2-bromo-3,3-dimethyl-~{N}-(1-methyl-1-phenyl-ethyl)butanamide

SMILES c1ccc(cc1)C(C)(C)NC(=O)C(C(C)(C)C)Br

Canonical_SMILES Br[C@H](C(C)(C)C)C(=O)NC(c1ccccc1)(C)C

InChI 1/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,8,9,1,2,3,4,5,6,13,7,15,14,18,16,17/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s6s8s9;s10s11s12s13;s7s14;d7;s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;-1,3.0104,0;1,3.0104,0;.866,7.5104,0;1.866,6.5104,0;-.134,6.5104,0;.866,5.5104,0;0,3.0104,0;.866,6.5104,0;0,4.0104,0;1.7321,4.0104,0;-.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;1.866,7.0104,0;1.866,6.0104,0;2.366,6.5104,0;-.134,6.0104,0;-.134,7.0104,0;-.634,6.5104,0;1.366,5.5104,0;-.433,4.2604,0;

Duplicates ChEBI34590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.sdf

Formula	C₁₅H₂₂BrNO
MW	312.25
InChIKey	WZDDLAZXUYIVMU-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.2384
PSA	29.1
MR	80.3587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.90215
PM7_Total_Energy_ev	-2844.22915
PM7_Electronic_Energy_ev	-21221.21686
PM7_Dipole_Debye	3.0943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	297.53
PM7_COSMO_Volue_cubic_ang	354.31
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.356002647183397
OPENEYE_Name	(2~{R})-2-bromo-3,3-dimethyl-~{N}-(1-methyl-1-phenyl-ethyl)butanamide
SMILES	c1ccc(cc1)C(C)(C)NC(=O)C(C(C)(C)C)Br
Canonical_SMILES	Br[C@H](C(C)(C)C)C(=O)NC(c1ccccc1)(C)C
InChI	1/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,8,9,1,2,3,4,5,6,13,7,15,14,18,16,17/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s6s8s9;s10s11s12s13;s7s14;d7;s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;-1,3.0104,0;1,3.0104,0;.866,7.5104,0;1.866,6.5104,0;-.134,6.5104,0;.866,5.5104,0;0,3.0104,0;.866,6.5104,0;0,4.0104,0;1.7321,4.0104,0;-.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;1.866,7.0104,0;1.866,6.0104,0;2.366,6.5104,0;-.134,6.0104,0;-.134,7.0104,0;-.634,6.5104,0;1.366,5.5104,0;-.433,4.2604,0;
Duplicates	ChEBI34590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34590_s0.sdf