CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07078 (6433)

Formula C₂₀H₁₆N₂O₃

MW 332.36

InChIKey AYSXURJZVXBSRV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.0266

PSA 74.35

MR 100.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.35772

PM7_Total_Energy_ev -3929.21359

PM7_Electronic_Energy_ev -28213.33955

PM7_Dipole_Debye 3.63436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 351.33

PM7_COSMO_Volue_cubic_ang 382

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.105664506380121

OPENEYE_Name (3~{Z})-6-(4-hydroxy-3-methoxy-phenyl)-3-(1~{H}-pyrrol-2-ylmethylene)indolin-2-one

SMILES c1cc([nH]c1)C=C2c3ccc(cc3NC2=O)c4ccc(c(c4)OC)O

Canonical_SMILES COc1cc(ccc1O)c1ccc2c(c1)NC(=O)/C/2=Cc1[nH]ccc1

InChI 1/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-

AuxInfo 1/1/N:20,1,6,2,3,4,5,9,7,8,19,10,11,16,12,17,13,14,15,18,21,22,24,23,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s3d8s10;s4;s7d12;s5;s8d14;d6;s12;s17;s16w17;;s9s16;s13s18;d18;s14;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s22;s24;/rC:6.1189,-2.4388,0;;-.8719,2.5033,0;.868,-.4978,0;-1.7373,3.0045,0;5.1228,-2.5421,0;.868,1.5138,0;-1.7373,.9993,0;6.3257,-1.4605,0;0,1.0058,0;-.8675,1.5032,0;1.736,-.0012,0;1.736,1.0058,0;-2.607,2.5006,0;-2.6114,1.4954,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-4.3435,1.4928,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-3.4723,3.0018,0;-3.4767,.9941,0;6.4534,-2.8105,0;-.4327,-.2506,0;-.4393,2.7539,0;.8677,-.9978,0;-1.7373,3.5045,0;4.8727,-2.975,0;.868,2.0138,0;-1.735,.4993,0;6.7828,-1.258,0;2.6682,-1.6351,0;-4.0941,1.9262,0;-4.5928,1.0595,0;-4.7769,1.7422,0;5.411,-.4587,0;2.8483,1.7924,0;-3.4716,3.5018,0;

Duplicates DB07078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.sdf

Formula	C₂₀H₁₆N₂O₃
MW	332.36
InChIKey	AYSXURJZVXBSRV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.0266
PSA	74.35
MR	100.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.35772
PM7_Total_Energy_ev	-3929.21359
PM7_Electronic_Energy_ev	-28213.33955
PM7_Dipole_Debye	3.63436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	351.33
PM7_COSMO_Volue_cubic_ang	382
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.105664506380121
OPENEYE_Name	(3~{Z})-6-(4-hydroxy-3-methoxy-phenyl)-3-(1~{H}-pyrrol-2-ylmethylene)indolin-2-one
SMILES	c1cc([nH]c1)C=C2c3ccc(cc3NC2=O)c4ccc(c(c4)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1ccc2c(c1)NC(=O)/C/2=Cc1[nH]ccc1
InChI	1/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
AuxInfo	1/1/N:20,1,6,2,3,4,5,9,7,8,19,10,11,16,12,17,13,14,15,18,21,22,24,23,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s3d8s10;s4;s7d12;s5;s8d14;d6;s12;s17;s16w17;;s9s16;s13s18;d18;s14;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s22;s24;/rC:6.1189,-2.4388,0;;-.8719,2.5033,0;.868,-.4978,0;-1.7373,3.0045,0;5.1228,-2.5421,0;.868,1.5138,0;-1.7373,.9993,0;6.3257,-1.4605,0;0,1.0058,0;-.8675,1.5032,0;1.736,-.0012,0;1.736,1.0058,0;-2.607,2.5006,0;-2.6114,1.4954,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-4.3435,1.4928,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-3.4723,3.0018,0;-3.4767,.9941,0;6.4534,-2.8105,0;-.4327,-.2506,0;-.4393,2.7539,0;.8677,-.9978,0;-1.7373,3.5045,0;4.8727,-2.975,0;.868,2.0138,0;-1.735,.4993,0;6.7828,-1.258,0;2.6682,-1.6351,0;-4.0941,1.9262,0;-4.5928,1.0595,0;-4.7769,1.7422,0;5.411,-.4587,0;2.8483,1.7924,0;-3.4716,3.5018,0;
Duplicates	DB07078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07078.sdf