CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03444_t0 (3726)

Formula C₁₆H₁₀BrN₃O₂

MW 356.18

InChIKey DDLZLOKCJHBUHD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6923

PSA 73.72

MR 93.5879

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.8146

PM7_Total_Energy_ev -3469.70337

PM7_Electronic_Energy_ev -23878.13536

PM7_Dipole_Debye 2.99637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 304.35

PM7_COSMO_Volue_cubic_ang 336.15

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 3.6499143992553345

OPENEYE_Name (3~{Z})-6-bromo-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2

Canonical_SMILES O/N=C1/C(=C2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2

InChI 1/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/f/h19H

InChI_3D 1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

AuxInfo 1/1/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,15,16,22,18,19,17,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;d5s9;s7d8;s6d7;s8;s9;w13s14;s13;w14;s10s15;s11s16;d16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;4.6736,2.2961,0;.868,1.5138,0;5.4152,2.9679,0;6.5868,1.6747,0;4.8778,1.3171,0;1.736,-.0012,0;1.736,1.0058,0;5.8355,1.0061,0;6.3718,2.6572,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.569,-1.2635,0;2.3336,-2.0067,0;7.1129,3.3286,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1981,2.4508,0;.868,2.0138,0;5.3105,3.4568,0;7.0623,1.5202,0;2.8483,1.7924,0;6.24,-.2948,0;2.4881,-2.4822,0;

Duplicates DB03444_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.sdf

Formula	C₁₆H₁₀BrN₃O₂
MW	356.18
InChIKey	DDLZLOKCJHBUHD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6923
PSA	73.72
MR	93.5879
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.8146
PM7_Total_Energy_ev	-3469.70337
PM7_Electronic_Energy_ev	-23878.13536
PM7_Dipole_Debye	2.99637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	304.35
PM7_COSMO_Volue_cubic_ang	336.15
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	3.6499143992553345
OPENEYE_Name	(3~{Z})-6-bromo-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2
Canonical_SMILES	O/N=C1/C(=C2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2
InChI	1/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/f/h19H
InChI_3D	1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+
AuxInfo	1/1/N:1,2,3,5,6,4,7,12,8,9,10,11,13,14,15,16,22,18,19,17,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;d5s9;s7d8;s6d7;s8;s9;w13s14;s13;w14;s10s15;s11s16;d16;s17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;4.6736,2.2961,0;.868,1.5138,0;5.4152,2.9679,0;6.5868,1.6747,0;4.8778,1.3171,0;1.736,-.0012,0;1.736,1.0058,0;5.8355,1.0061,0;6.3718,2.6572,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.569,-1.2635,0;2.3336,-2.0067,0;7.1129,3.3286,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1981,2.4508,0;.868,2.0138,0;5.3105,3.4568,0;7.0623,1.5202,0;2.8483,1.7924,0;6.24,-.2948,0;2.4881,-2.4822,0;
Duplicates	DB03444_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03444_t0.sdf