CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100955 (1007)

Formula C₁₃H₈BrNOS

MW 306.18

InChIKey ONXUHKXDKGXHFK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.1413

PSA 57.34

MR 77.7157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.5225

PM7_Total_Energy_ev -2584.43515

PM7_Electronic_Energy_ev -15757.92456

PM7_Dipole_Debye 2.53808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 263.63

PM7_COSMO_Volue_cubic_ang 290.99

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.4884946504992866

OPENEYE_Name (3~{E})-3-[(4-bromo-2-thienyl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3cc(cs3)Br)C(=O)N2

Canonical_SMILES Brc1csc(c1)/C=C1/C(=O)Nc2c1cccc2

InChI 1/C13H8BrNOS/c14-8-5-9(17-7-8)6-11-10-3-1-2-4-12(10)15-13(11)16/h1-7H,(H,15,16)/f/h15H

InChI_3D 1S/C13H8BrNOS/c14-8-5-9(17-7-8)6-11-10-3-1-2-4-12(10)15-13(11)16/h1-7H,(H,15,16)/b11-6+

AuxInfo 1/1/N:1,2,3,4,5,13,6,9,10,7,11,8,12,17,14,15,16/F:m/rA:25nCCCCCCCCCCCCCNOSBrHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5d6;d5;s7;s11;s10w11;s8s12;d12;s6s10;s9;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.5444,-2.9841,0;.9311,-2.8171,0;1.736,-.0012,0;1.736,1.0058,0;1.6773,-3.4852,0;2.3336,-2.0067,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;1.339,-1.899,0;1.5743,-4.4799,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.0015,-3.1867,0;.4422,-2.9219,0;3.4918,-1.3676,0;2.8483,1.7924,0;

Duplicates CHEMBL100955;CHEMBL316268

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.sdf

Formula	C₁₃H₈BrNOS
MW	306.18
InChIKey	ONXUHKXDKGXHFK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.1413
PSA	57.34
MR	77.7157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.5225
PM7_Total_Energy_ev	-2584.43515
PM7_Electronic_Energy_ev	-15757.92456
PM7_Dipole_Debye	2.53808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	263.63
PM7_COSMO_Volue_cubic_ang	290.99
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.4884946504992866
OPENEYE_Name	(3~{E})-3-[(4-bromo-2-thienyl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3cc(cs3)Br)C(=O)N2
Canonical_SMILES	Brc1csc(c1)/C=C1/C(=O)Nc2c1cccc2
InChI	1/C13H8BrNOS/c14-8-5-9(17-7-8)6-11-10-3-1-2-4-12(10)15-13(11)16/h1-7H,(H,15,16)/f/h15H
InChI_3D	1S/C13H8BrNOS/c14-8-5-9(17-7-8)6-11-10-3-1-2-4-12(10)15-13(11)16/h1-7H,(H,15,16)/b11-6+
AuxInfo	1/1/N:1,2,3,4,5,13,6,9,10,7,11,8,12,17,14,15,16/F:m/rA:25nCCCCCCCCCCCCCNOSBrHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5d6;d5;s7;s11;s10w11;s8s12;d12;s6s10;s9;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.5444,-2.9841,0;.9311,-2.8171,0;1.736,-.0012,0;1.736,1.0058,0;1.6773,-3.4852,0;2.3336,-2.0067,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;1.339,-1.899,0;1.5743,-4.4799,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.0015,-3.1867,0;.4422,-2.9219,0;3.4918,-1.3676,0;2.8483,1.7924,0;
Duplicates	CHEMBL100955;CHEMBL316268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100955.sdf