CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196966_m2_s0_p0 (2539812)

Formula C₁₃H₁₈BrN₃O

MW 312.21

InChIKey VNAOUBCFZPTGOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.29818

PSA 82.07

MR 76.2259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.64795

PM7_Total_Energy_ev -2915.60836

PM7_Electronic_Energy_ev -19625.54427

PM7_Dipole_Debye 3.92356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 312.74

PM7_COSMO_Volue_cubic_ang 338.19

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.806928746928747

OPENEYE_Name 2-amino-3-bromo-5-[(1~{S})-1-(butylamino)-2-hydroxy-ethyl]benzonitrile

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)NCCCC

Canonical_SMILES CCCCN[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

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/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,2,3,1,12,5,4,7,13,6,18,14,15,16,17/rA:36cCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHH/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;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2413,-4.8809,0;3.2427,-3.8809,0;3.2442,-2.881,0;3.2456,-1.881,0;2.883,.4856,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;3.2471,-.881,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;2.7413,-4.8802,0;3.7413,-4.8817,0;3.2405,-5.3809,0;3.7427,-3.8817,0;2.7427,-3.8802,0;3.7442,-2.8817,0;2.7442,-2.8802,0;2.7456,-1.8802,0;3.7456,-1.8817,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.6804,-.6316,0;3.1349,1.7843,0;

Duplicates CHEMBL5196966_m2_s0_p0;CHEMBL5222131_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.sdf

Formula	C₁₃H₁₈BrN₃O
MW	312.21
InChIKey	VNAOUBCFZPTGOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.29818
PSA	82.07
MR	76.2259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.64795
PM7_Total_Energy_ev	-2915.60836
PM7_Electronic_Energy_ev	-19625.54427
PM7_Dipole_Debye	3.92356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	312.74
PM7_COSMO_Volue_cubic_ang	338.19
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.806928746928747
OPENEYE_Name	2-amino-3-bromo-5-[(1~{S})-1-(butylamino)-2-hydroxy-ethyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)NCCCC
Canonical_SMILES	CCCCN[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
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/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,2,3,1,12,5,4,7,13,6,18,14,15,16,17/rA:36cCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHH/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;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2413,-4.8809,0;3.2427,-3.8809,0;3.2442,-2.881,0;3.2456,-1.881,0;2.883,.4856,0;2.3818,-.3797,0;-2.5981,-.505,0;-1.735,2.0001,0;3.2471,-.881,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;2.7413,-4.8802,0;3.7413,-4.8817,0;3.2405,-5.3809,0;3.7427,-3.8817,0;2.7427,-3.8802,0;3.7442,-2.8817,0;2.7442,-2.8802,0;2.7456,-1.8802,0;3.7456,-1.8817,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.6804,-.6316,0;3.1349,1.7843,0;
Duplicates	CHEMBL5196966_m2_s0_p0;CHEMBL5222131_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196966_m2_s0_p0.sdf