CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192662 (106228)

Formula C₁₅H₁₂N₂O₃

MW 268.27

InChIKey KVZVQQTZZJICJM-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.6151

PSA 64.24

MR 76.1237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.29242

PM7_Total_Energy_ev -3261.75488

PM7_Electronic_Energy_ev -20960.45292

PM7_Dipole_Debye 1.8401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 287.24

PM7_COSMO_Volue_cubic_ang 303.47

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.577491438131479

OPENEYE_Name ~{N}-(2-oxo-6-pyrrol-1-yl-chromen-3-yl)acetamide

SMILES c1ccn(c1)c2ccc3c(c2)cc(c(=O)o3)NC(=O)C

Canonical_SMILES CC(=O)Nc1cc2cc(ccc2oc1=O)n1cccc1

InChI 1/C15H12N2O3/c1-10(18)16-13-9-11-8-12(17-6-2-3-7-17)4-5-14(11)20-15(13)19/h2-9H,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H12N2O3/c1-10(18)16-13-9-11-8-12(17-6-2-3-7-17)4-5-14(11)20-15(13)19/h2-9H,1H3,(H,16,18)

AuxInfo 1/1/N:15,1,2,3,4,6,7,5,11,14,8,9,12,10,13,17,16,19,18,20/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s5;s3d5;s4d8;s8;d11;s12;;s14;s6s7s9;s12s14;d13;d14;s10s13;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s15;s17;/rC:;1.0015,0,0;1.3687,3.048,0;1.3718,4.0538,0;-.3673,3.0428,0;-.3065,.9518,0;1.3133,.9518,0;-.3742,4.0428,0;.4993,2.5426,0;.4956,4.5501,0;-1.2438,4.5397,0;-1.2508,5.546,0;-.3809,6.0532,0;-2.1253,7.0411,0;-2.9942,7.5362,0;.5008,1.5426,0;-2.1197,6.0411,0;-.3862,7.0532,0;-1.2621,7.546,0;.4962,5.5542,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8017,2.798,0;1.8041,4.3049,0;-.7995,2.7913,0;-.7821,1.1061,0;1.789,1.1056,0;-1.6753,4.2873,0;-2.7466,7.9706,0;-3.2417,7.1018,0;-3.4286,7.7837,0;-2.5513,5.7887,0;

Duplicates ChEBI192662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.sdf

Formula	C₁₅H₁₂N₂O₃
MW	268.27
InChIKey	KVZVQQTZZJICJM-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.6151
PSA	64.24
MR	76.1237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.29242
PM7_Total_Energy_ev	-3261.75488
PM7_Electronic_Energy_ev	-20960.45292
PM7_Dipole_Debye	1.8401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	287.24
PM7_COSMO_Volue_cubic_ang	303.47
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.577491438131479
OPENEYE_Name	~{N}-(2-oxo-6-pyrrol-1-yl-chromen-3-yl)acetamide
SMILES	c1ccn(c1)c2ccc3c(c2)cc(c(=O)o3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc2cc(ccc2oc1=O)n1cccc1
InChI	1/C15H12N2O3/c1-10(18)16-13-9-11-8-12(17-6-2-3-7-17)4-5-14(11)20-15(13)19/h2-9H,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H12N2O3/c1-10(18)16-13-9-11-8-12(17-6-2-3-7-17)4-5-14(11)20-15(13)19/h2-9H,1H3,(H,16,18)
AuxInfo	1/1/N:15,1,2,3,4,6,7,5,11,14,8,9,12,10,13,17,16,19,18,20/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s5;s3d5;s4d8;s8;d11;s12;;s14;s6s7s9;s12s14;d13;d14;s10s13;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s15;s17;/rC:;1.0015,0,0;1.3687,3.048,0;1.3718,4.0538,0;-.3673,3.0428,0;-.3065,.9518,0;1.3133,.9518,0;-.3742,4.0428,0;.4993,2.5426,0;.4956,4.5501,0;-1.2438,4.5397,0;-1.2508,5.546,0;-.3809,6.0532,0;-2.1253,7.0411,0;-2.9942,7.5362,0;.5008,1.5426,0;-2.1197,6.0411,0;-.3862,7.0532,0;-1.2621,7.546,0;.4962,5.5542,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8017,2.798,0;1.8041,4.3049,0;-.7995,2.7913,0;-.7821,1.1061,0;1.789,1.1056,0;-1.6753,4.2873,0;-2.7466,7.9706,0;-3.2417,7.1018,0;-3.4286,7.7837,0;-2.5513,5.7887,0;
Duplicates	ChEBI192662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192662.sdf