CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02052_t0 (2306)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey HBDSHCUSXQATPO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

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 2.81

logP 2.9298

PSA 73.72

MR 85.8879

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.42791

PM7_Total_Energy_ev -3260.74755

PM7_Electronic_Energy_ev -22271.40501

PM7_Dipole_Debye 1.55299

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 279.93

PM7_COSMO_Volue_cubic_ang 306.53

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.4094070206699927

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

SMILES c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2

Canonical_SMILES O/N=C1/C(=C2/C(=O)Nc3c2cccc3)/Nc2c1cccc2

InChI 1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/f/h18H

InChI_3D 1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;w14;s12s15;s11s16;d16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;6.0877,-1.1003,0;

Duplicates DB02052_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	HBDSHCUSXQATPO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
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	2.81
logP	2.9298
PSA	73.72
MR	85.8879
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.42791
PM7_Total_Energy_ev	-3260.74755
PM7_Electronic_Energy_ev	-22271.40501
PM7_Dipole_Debye	1.55299
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	279.93
PM7_COSMO_Volue_cubic_ang	306.53
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.4094070206699927
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2
Canonical_SMILES	O/N=C1/C(=C2/C(=O)Nc3c2cccc3)/Nc2c1cccc2
InChI	1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/f/h18H
InChI_3D	1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;w14;s12s15;s11s16;d16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;6.0877,-1.1003,0;
Duplicates	DB02052_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02052_t0.sdf