CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187891_s0 (102276)

Formula C₁₂H₂₁BrN₃O₃

MW 335.22

InChIKey XTBLEEPGAHPVKR-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.3541

PSA 81.67

MR 79.1739

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.93658

PM7_Total_Energy_ev -3423.39902

PM7_Electronic_Energy_ev -23843.26113

PM7_Dipole_Debye 22.39998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.055

PM7_LUMO_Energy_ev 1.473

PM7_COSMO_Area_square_ang 322.08

PM7_COSMO_Volue_cubic_ang 365.52

PM7_Electron_Affinity_ev -1.473

PM7_Ionization_Energy_ev 1.055

PM7_Energy_Gap_ev 2.528

PM7_Global_Hardness_ev 1.264

PM7_Global_Softness_ev 0.7911392405063291

PM7_Chemical_Potential_ev 0.209

PM7_Electronigativity_ev -0.209

PM7_Back_Donation_Energy_ev -0.316

PM7_Electrophilicity_ev 0.01727887658227848

OPENEYE_Name 2-[(2-bromoacetyl)amino]-~{N}-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]acetamide

SMILES C(=O)(CNC(=O)CBr)NC1CC(N(C1(C)C)[O-])(C)C

Canonical_SMILES BrCC(=O)NCC(=O)N[C@H]1CC(N(C1(C)C)O)(C)C

InChI 1/C12H21BrN3O3/c1-11(2)5-8(12(3,4)16(11)19)15-10(18)7-14-9(17)6-13/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18)/q-1/f/h14-15H

InChI_3D 1S/C12H22BrN3O3/c1-11(2)5-8(12(3,4)16(11)19)15-10(18)7-14-9(17)6-13/h8,19H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,10,3,12,11,4,2,1,5,6,19,15,14,13,18,17,16/E:(1,2)(3,4)/F:m/E:m/CRV:19-1/rA:40cCCCCCCCCCCCCNNNO-OOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1;s2;s5s6;s1s4;s2s11;s13;d1;d2;s12;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:1.6257,-2.3287,0;2.2236,-4.906,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;1.5204,-3.3231,0;2.1183,-5.9004,0;.5008,1.5426,0;.8172,-1.7403,0;1.4151,-4.3176,0;.4993,2.5426,0;2.5396,-1.9227,0;3.1375,-4.5,0;2.0129,-6.8949,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;2.0176,-3.3758,0;1.0232,-3.2705,0;1.6211,-5.8478,0;2.6155,-5.9531,0;.3602,-1.9433,0;.9581,-4.5206,0;

Duplicates ChEBI187891_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.sdf

Formula	C₁₂H₂₁BrN₃O₃
MW	335.22
InChIKey	XTBLEEPGAHPVKR-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.3541
PSA	81.67
MR	79.1739
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.93658
PM7_Total_Energy_ev	-3423.39902
PM7_Electronic_Energy_ev	-23843.26113
PM7_Dipole_Debye	22.39998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.055
PM7_LUMO_Energy_ev	1.473
PM7_COSMO_Area_square_ang	322.08
PM7_COSMO_Volue_cubic_ang	365.52
PM7_Electron_Affinity_ev	-1.473
PM7_Ionization_Energy_ev	1.055
PM7_Energy_Gap_ev	2.528
PM7_Global_Hardness_ev	1.264
PM7_Global_Softness_ev	0.7911392405063291
PM7_Chemical_Potential_ev	0.209
PM7_Electronigativity_ev	-0.209
PM7_Back_Donation_Energy_ev	-0.316
PM7_Electrophilicity_ev	0.01727887658227848
OPENEYE_Name	2-[(2-bromoacetyl)amino]-~{N}-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]acetamide
SMILES	C(=O)(CNC(=O)CBr)NC1CC(N(C1(C)C)[O-])(C)C
Canonical_SMILES	BrCC(=O)NCC(=O)N[C@H]1CC(N(C1(C)C)O)(C)C
InChI	1/C12H21BrN3O3/c1-11(2)5-8(12(3,4)16(11)19)15-10(18)7-14-9(17)6-13/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18)/q-1/f/h14-15H
InChI_3D	1S/C12H22BrN3O3/c1-11(2)5-8(12(3,4)16(11)19)15-10(18)7-14-9(17)6-13/h8,19H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,10,3,12,11,4,2,1,5,6,19,15,14,13,18,17,16/E:(1,2)(3,4)/F:m/E:m/CRV:19-1/rA:40cCCCCCCCCCCCCNNNO-OOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1;s2;s5s6;s1s4;s2s11;s13;d1;d2;s12;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:1.6257,-2.3287,0;2.2236,-4.906,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;1.5204,-3.3231,0;2.1183,-5.9004,0;.5008,1.5426,0;.8172,-1.7403,0;1.4151,-4.3176,0;.4993,2.5426,0;2.5396,-1.9227,0;3.1375,-4.5,0;2.0129,-6.8949,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;2.0176,-3.3758,0;1.0232,-3.2705,0;1.6211,-5.8478,0;2.6155,-5.9531,0;.3602,-1.9433,0;.9581,-4.5206,0;
Duplicates	ChEBI187891_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187891_s0.sdf