CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07033_t1 (6380)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey WJTAKRSFNCCLHP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.7411

PSA 65.12

MR 73.3194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.3769

PM7_Total_Energy_ev -2843.91925

PM7_Electronic_Energy_ev -18318.87894

PM7_Dipole_Debye 2.41785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 254.17

PM7_COSMO_Volue_cubic_ang 275.83

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.072523240371846

OPENEYE_Name (3~{Z})-5-hydroxy-3-[1-(1~{H}-pyrrol-2-yl)ethylidene]indolin-2-one

SMILES c1cc([nH]c1)C(=C2c3cc(ccc3NC2=O)O)C

Canonical_SMILES Oc1ccc2c(c1)/C(=C(/c1[nH]ccc1)C)/C(=O)N2

InChI 1/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-7,15,17H,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-7,15,17H,1H3,(H,16,18)/b13-8-

AuxInfo 1/1/N:13,1,2,5,6,3,7,14,10,8,4,11,9,12,16,15,18,17/F:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s8;s5d7;s6d8;s9;;s4w9s13;s11s12;s3s4;d12;s10;s1;s2;s3;s5;s6;s7;s13;s13;s13;s15;s16;s18;/rC:5.8257,-2.015,0;4.9577,-1.5154,0;5.6165,-2.9928,0;4.2126,-2.1848,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.6221,-3.1022,0;4.2858,.5024,0;-.8653,-.5013,0;6.2824,-1.8116,0;4.9053,-1.0182,0;5.9517,-3.3638,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.9369,-3.0546,0;2.1938,-2.3854,0;2.2307,-3.0915,0;2.8483,1.7924,0;4.3734,-3.5359,0;-.8646,-1.0013,0;

Duplicates DB07033_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	WJTAKRSFNCCLHP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.7411
PSA	65.12
MR	73.3194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.3769
PM7_Total_Energy_ev	-2843.91925
PM7_Electronic_Energy_ev	-18318.87894
PM7_Dipole_Debye	2.41785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	254.17
PM7_COSMO_Volue_cubic_ang	275.83
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.072523240371846
OPENEYE_Name	(3~{Z})-5-hydroxy-3-[1-(1~{H}-pyrrol-2-yl)ethylidene]indolin-2-one
SMILES	c1cc([nH]c1)C(=C2c3cc(ccc3NC2=O)O)C
Canonical_SMILES	Oc1ccc2c(c1)/C(=C(/c1[nH]ccc1)C)/C(=O)N2
InChI	1/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-7,15,17H,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-7,15,17H,1H3,(H,16,18)/b13-8-
AuxInfo	1/1/N:13,1,2,5,6,3,7,14,10,8,4,11,9,12,16,15,18,17/F:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s8;s5d7;s6d8;s9;;s4w9s13;s11s12;s3s4;d12;s10;s1;s2;s3;s5;s6;s7;s13;s13;s13;s15;s16;s18;/rC:5.8257,-2.015,0;4.9577,-1.5154,0;5.6165,-2.9928,0;4.2126,-2.1848,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.6221,-3.1022,0;4.2858,.5024,0;-.8653,-.5013,0;6.2824,-1.8116,0;4.9053,-1.0182,0;5.9517,-3.3638,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.9369,-3.0546,0;2.1938,-2.3854,0;2.2307,-3.0915,0;2.8483,1.7924,0;4.3734,-3.5359,0;-.8646,-1.0013,0;
Duplicates	DB07033_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t1.sdf