CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13370_s0 (11113)

Formula C₆H₁₁BrN₂O₂

MW 223.07

InChIKey CMCCHHWTTBEZNM-ZLUQDFOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.692

PSA 72.19

MR 45.1241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.21949

PM7_Total_Energy_ev -2071.95771

PM7_Electronic_Energy_ev -10574.66774

PM7_Dipole_Debye 5.4437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.414

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 204.91

PM7_COSMO_Volue_cubic_ang 212.64

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 10.414

PM7_Energy_Gap_ev 9.884

PM7_Global_Hardness_ev 4.942

PM7_Global_Softness_ev 0.20234722784297854

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.2355

PM7_Electrophilicity_ev 3.0294196681505463

OPENEYE_Name (2~{S})-2-bromo-~{N}-carbamoyl-3-methyl-butanamide

SMILES C(=O)(C(C(C)C)Br)NC(=O)N

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

InChI 1/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/f/h9H,8H2

InChI_3D 1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m0/s1

AuxInfo 1/1/N:3,4,6,5,1,2,11,7,8,9,10/E:(1,2)/F:m/E:m/rA:22cCCCCCCNNOOBrHHHHHHHHHHH/rB:;;;s1;s3s4s5;s2;s1s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;/rC:;0,1.7321,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.366,-.366,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;

Duplicates DB13370_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.sdf

Formula	C₆H₁₁BrN₂O₂
MW	223.07
InChIKey	CMCCHHWTTBEZNM-ZLUQDFOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.692
PSA	72.19
MR	45.1241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.21949
PM7_Total_Energy_ev	-2071.95771
PM7_Electronic_Energy_ev	-10574.66774
PM7_Dipole_Debye	5.4437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.414
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	204.91
PM7_COSMO_Volue_cubic_ang	212.64
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	10.414
PM7_Energy_Gap_ev	9.884
PM7_Global_Hardness_ev	4.942
PM7_Global_Softness_ev	0.20234722784297854
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.2355
PM7_Electrophilicity_ev	3.0294196681505463
OPENEYE_Name	(2~{S})-2-bromo-~{N}-carbamoyl-3-methyl-butanamide
SMILES	C(=O)(C(C(C)C)Br)NC(=O)N
Canonical_SMILES	Br[C@H](C(=O)NC(=O)N)C(C)C
InChI	1/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/f/h9H,8H2
InChI_3D	1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m0/s1
AuxInfo	1/1/N:3,4,6,5,1,2,11,7,8,9,10/E:(1,2)/F:m/E:m/rA:22cCCCCCCNNOOBrHHHHHHHHHHH/rB:;;;s1;s3s4s5;s2;s1s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;/rC:;0,1.7321,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.366,-.366,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;
Duplicates	DB13370_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13370_s0.sdf