CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07033_t0 (6379)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey VWQVBIPGKIAUGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 0.2701

PSA 65.45

MR 70.4957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.35631

PM7_Total_Energy_ev -2841.68849

PM7_Electronic_Energy_ev -18350.56564

PM7_Dipole_Debye 7.15837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -2.318

PM7_COSMO_Area_square_ang 257.25

PM7_COSMO_Volue_cubic_ang 281.97

PM7_Electron_Affinity_ev 2.318

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -5.6085

PM7_Electronigativity_ev 5.6085

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 4.779710112444917

OPENEYE_Name 5-hydroxy-3-[(1~{R})-1-(1~{H}-pyrrol-2-yl)ethyl]indol-2-one

SMILES c1cc([nH]c1)C(C2=c3cc(ccc3=NC2=O)O)C

Canonical_SMILES Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C

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

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/h2-8,15,17H,1H3/t8-/m0/s1

AuxInfo 1/0/N:13,1,2,5,6,3,7,14,10,8,4,11,9,12,16,15,18,17/rA:30cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;d8;s5d7;s6s8;s9;;s4s9s13;d11s12;s3s4;d12;s10;s1;s2;s3;s5;s6;s7;s13;s13;s13;s14;s16;s18;/rC:4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;3.5435,-2.9279,0;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;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9538,-3.7412,0;4.2858,.5024,0;-.8653,-.5013,0;4.9016,-4.5338,0;4.9002,-2.9445,0;3.392,-5.0235,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.4538,-3.7427,0;-.8646,-1.0013,0;

Duplicates DB07033_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	VWQVBIPGKIAUGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	0.2701
PSA	65.45
MR	70.4957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.35631
PM7_Total_Energy_ev	-2841.68849
PM7_Electronic_Energy_ev	-18350.56564
PM7_Dipole_Debye	7.15837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-2.318
PM7_COSMO_Area_square_ang	257.25
PM7_COSMO_Volue_cubic_ang	281.97
PM7_Electron_Affinity_ev	2.318
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-5.6085
PM7_Electronigativity_ev	5.6085
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	4.779710112444917
OPENEYE_Name	5-hydroxy-3-[(1~{R})-1-(1~{H}-pyrrol-2-yl)ethyl]indol-2-one
SMILES	c1cc([nH]c1)C(C2=c3cc(ccc3=NC2=O)O)C
Canonical_SMILES	Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
InChI	1/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3
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/h2-8,15,17H,1H3/t8-/m0/s1
AuxInfo	1/0/N:13,1,2,5,6,3,7,14,10,8,4,11,9,12,16,15,18,17/rA:30cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;d8;s5d7;s6s8;s9;;s4s9s13;d11s12;s3s4;d12;s10;s1;s2;s3;s5;s6;s7;s13;s13;s13;s14;s16;s18;/rC:4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;3.5435,-2.9279,0;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;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9538,-3.7412,0;4.2858,.5024,0;-.8653,-.5013,0;4.9016,-4.5338,0;4.9002,-2.9445,0;3.392,-5.0235,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.4538,-3.7427,0;-.8646,-1.0013,0;
Duplicates	DB07033_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07033_t0.sdf