CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196966_m2_s0_p7 (2539813)

Formula C₁₃H₁₉BrN₃O

MW 313.22

InChIKey VNAOUBCFZPTGOE-ZBBUJDRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.88108

PSA 86.65

MR 77.4836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.41261

PM7_Total_Energy_ev -2922.60595

PM7_Electronic_Energy_ev -19971.37146

PM7_Dipole_Debye 12.09196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.983

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 315.53

PM7_COSMO_Volue_cubic_ang 342.18

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 11.983

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -8.0195

PM7_Electronigativity_ev 8.0195

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 8.113079380597956

OPENEYE_Name [(1~{S})-1-(4-amino-3-bromo-5-cyano-phenyl)-2-hydroxy-ethyl]-butyl-ammonium

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]CCCC

Canonical_SMILES CCCC[NH2+][C@@H](c1cc(Br)c(c(c1)C#N)N)CO

InChI 1/C13H18BrN3O/c1-2-3-4-17-12(8-18)9-5-10(7-15)13(16)11(14)6-9/h5-6,12,17-18H,2-4,8,16H2,1H3/p+1/fC13H19BrN3O/h17H/q+1

InChI_3D 1S/C13H18BrN3O/c1-2-3-4-17-12(8-18)9-5-10(7-15)13(16)11(14)6-9/h5-6,12,17-18H,2-4,8,16H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:8,9,10,11,2,3,1,12,5,4,7,13,6,18,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s9;s10;;s5s12;t1;s6;s11s13;s12;s7;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s16;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8881,3.9468,0;4.3868,3.0815,0;3.8855,2.2162,0;3.3843,1.3509,0;1.8805,-1.245,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;2.883,.4856,0;1.3793,-2.1103,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;5.3207,3.6962,0;4.4554,4.1974,0;5.1387,4.3794,0;3.9541,3.3321,0;4.8194,2.8309,0;3.4529,2.4668,0;4.3182,1.9656,0;2.9516,1.6015,0;3.8169,1.1003,0;1.4479,-.9944,0;2.3132,-1.4956,0;2.8144,-.6303,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.4504,.7362,0;.8793,-2.1096,0;3.3157,.235,0;

Duplicates CHEMBL5196966_m2_s0_p7;CHEMBL5222131_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.sdf

Formula	C₁₃H₁₉BrN₃O
MW	313.22
InChIKey	VNAOUBCFZPTGOE-ZBBUJDRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.88108
PSA	86.65
MR	77.4836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.41261
PM7_Total_Energy_ev	-2922.60595
PM7_Electronic_Energy_ev	-19971.37146
PM7_Dipole_Debye	12.09196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.983
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	315.53
PM7_COSMO_Volue_cubic_ang	342.18
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	11.983
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-8.0195
PM7_Electronigativity_ev	8.0195
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	8.113079380597956
OPENEYE_Name	[(1~{S})-1-(4-amino-3-bromo-5-cyano-phenyl)-2-hydroxy-ethyl]-butyl-ammonium
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]CCCC
Canonical_SMILES	CCCC[NH2+][C@@H](c1cc(Br)c(c(c1)C#N)N)CO
InChI	1/C13H18BrN3O/c1-2-3-4-17-12(8-18)9-5-10(7-15)13(16)11(14)6-9/h5-6,12,17-18H,2-4,8,16H2,1H3/p+1/fC13H19BrN3O/h17H/q+1
InChI_3D	1S/C13H18BrN3O/c1-2-3-4-17-12(8-18)9-5-10(7-15)13(16)11(14)6-9/h5-6,12,17-18H,2-4,8,16H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:8,9,10,11,2,3,1,12,5,4,7,13,6,18,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s9;s10;;s5s12;t1;s6;s11s13;s12;s7;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s16;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8881,3.9468,0;4.3868,3.0815,0;3.8855,2.2162,0;3.3843,1.3509,0;1.8805,-1.245,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;2.883,.4856,0;1.3793,-2.1103,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;5.3207,3.6962,0;4.4554,4.1974,0;5.1387,4.3794,0;3.9541,3.3321,0;4.8194,2.8309,0;3.4529,2.4668,0;4.3182,1.9656,0;2.9516,1.6015,0;3.8169,1.1003,0;1.4479,-.9944,0;2.3132,-1.4956,0;2.8144,-.6303,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.4504,.7362,0;.8793,-2.1096,0;3.3157,.235,0;
Duplicates	CHEMBL5196966_m2_s0_p7;CHEMBL5222131_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p7.sdf