CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106023_p7 (6310)

Formula C₁₅H₁₁BrF₃N₄O₂S

MW 448.24

InChIKey GAJUPZYRMFPEFR-PGGOXVKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 5.3583

PSA 102.15

MR 91.4541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.43537

PM7_Total_Energy_ev -5114.60069

PM7_Electronic_Energy_ev -34719.88873

PM7_Dipole_Debye 5.3942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.075

PM7_LUMO_Energy_ev -5.34

PM7_COSMO_Area_square_ang 360.67

PM7_COSMO_Volue_cubic_ang 410.84

PM7_Electron_Affinity_ev 5.34

PM7_Ionization_Energy_ev 13.075

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -9.2075

PM7_Electronigativity_ev 9.2075

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 10.960317550096962

OPENEYE_Name 4-[2-(5-bromo-3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc([nH+]c2c3cc(cnc3)Br)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Brc1cncc(c1)c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)/p+1/fC15H11BrF3N4O2S/h22H,20H2/q+1

InChI_3D 1S/C15H11BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8,22H,(H2,20,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,26,22,23,24,19,16,17,18,20,21,25/E:(1,2)(3,4)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:37nCCCCCCCCCCCCCCCNN+NNOOFFFSBrHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;s5d7;d8;s9;s13;d6s7;s13d14;s8s10s14;;;;s15;s15;s15;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s17;/rC:-.7921,-1.7305,0;-1.9509,-3.0217,0;-.044,-2.4019,0;-1.2028,-3.6931,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4649,-1.5868,0;-.8675,.4975,0;-1.7417,-2.0438,0;-.2455,-3.3866,0;.8675,.4975,0;-3.965,-.7208,0;-2.3818,-.3797,0;-4.9599,-.6195,0;0,2.0104,0;-3.3004,.0266,0;-2.486,-1.3759,0;1.2429,-4.7224,0;1.1666,-3.3103,0;-.1692,-4.7987,0;-5.0613,-1.6143,0;-4.8585,.3754,0;-5.9547,-.5181,0;.4987,-4.0545,0;1.7328,-.0038,0;-.6896,-1.2411,0;-2.4264,-3.1763,0;.4309,-2.2452,0;-1.3074,-4.1821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6676,-2.0439,0;1.7182,-4.5671,0;1.1398,-5.2117,0;-3.4064,.5153,0;

Duplicates CHEMBL106023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.sdf

Formula	C₁₅H₁₁BrF₃N₄O₂S
MW	448.24
InChIKey	GAJUPZYRMFPEFR-PGGOXVKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	5.3583
PSA	102.15
MR	91.4541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.43537
PM7_Total_Energy_ev	-5114.60069
PM7_Electronic_Energy_ev	-34719.88873
PM7_Dipole_Debye	5.3942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.075
PM7_LUMO_Energy_ev	-5.34
PM7_COSMO_Area_square_ang	360.67
PM7_COSMO_Volue_cubic_ang	410.84
PM7_Electron_Affinity_ev	5.34
PM7_Ionization_Energy_ev	13.075
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-9.2075
PM7_Electronigativity_ev	9.2075
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	10.960317550096962
OPENEYE_Name	4-[2-(5-bromo-3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3cc(cnc3)Br)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Brc1cncc(c1)c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)/p+1/fC15H11BrF3N4O2S/h22H,20H2/q+1
InChI_3D	1S/C15H11BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8,22H,(H2,20,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,26,22,23,24,19,16,17,18,20,21,25/E:(1,2)(3,4)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:37nCCCCCCCCCCCCCCCNN+NNOOFFFSBrHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;s5d7;d8;s9;s13;d6s7;s13d14;s8s10s14;;;;s15;s15;s15;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s17;/rC:-.7921,-1.7305,0;-1.9509,-3.0217,0;-.044,-2.4019,0;-1.2028,-3.6931,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4649,-1.5868,0;-.8675,.4975,0;-1.7417,-2.0438,0;-.2455,-3.3866,0;.8675,.4975,0;-3.965,-.7208,0;-2.3818,-.3797,0;-4.9599,-.6195,0;0,2.0104,0;-3.3004,.0266,0;-2.486,-1.3759,0;1.2429,-4.7224,0;1.1666,-3.3103,0;-.1692,-4.7987,0;-5.0613,-1.6143,0;-4.8585,.3754,0;-5.9547,-.5181,0;.4987,-4.0545,0;1.7328,-.0038,0;-.6896,-1.2411,0;-2.4264,-3.1763,0;.4309,-2.2452,0;-1.3074,-4.1821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6676,-2.0439,0;1.7182,-4.5671,0;1.1398,-5.2117,0;-3.4064,.5153,0;
Duplicates	CHEMBL106023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p7.sdf