CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34256 (10810)

Formula C₁₅H₁₁NO₃

MW 253.26

InChIKey RCYCXZHAYRTYPO-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9776

PSA 59.31

MR 74.3027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.32729

PM7_Total_Energy_ev -3062.90868

PM7_Electronic_Energy_ev -19269.5372

PM7_Dipole_Debye 7.57065

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 268.59

PM7_COSMO_Volue_cubic_ang 286.89

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.317240389543824

OPENEYE_Name ~{N}-(6-oxobenzo[c]chromen-2-yl)acetamide

SMILES c1ccc2c(c1)c3cc(ccc3oc2=O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)o2

InChI 1/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,14,11,8,10,9,12,13,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d7;s6d9;s10;;s14;s11s14;d13;d14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5356,-.8539,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0126,1.7601,0;-6.0489,-1.7024,0;-6.5546,-2.5651,0;-5.049,-1.7089,0;-1.509,2.624,0;-6.5433,-.8331,0;-3.0211,1.761,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-5.5414,.031,0;-4.7786,1.3282,0;-3.2874,-1.288,0;-6.1232,-2.818,0;-6.8074,-2.9965,0;-6.986,-2.3123,0;-4.8018,-2.1436,0;

Duplicates ChEBI34256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.sdf

Formula	C₁₅H₁₁NO₃
MW	253.26
InChIKey	RCYCXZHAYRTYPO-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9776
PSA	59.31
MR	74.3027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.32729
PM7_Total_Energy_ev	-3062.90868
PM7_Electronic_Energy_ev	-19269.5372
PM7_Dipole_Debye	7.57065
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	268.59
PM7_COSMO_Volue_cubic_ang	286.89
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.317240389543824
OPENEYE_Name	~{N}-(6-oxobenzo[c]chromen-2-yl)acetamide
SMILES	c1ccc2c(c1)c3cc(ccc3oc2=O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)o2
InChI	1/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,14,11,8,10,9,12,13,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d7;s6d9;s10;;s14;s11s14;d13;d14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5356,-.8539,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0126,1.7601,0;-6.0489,-1.7024,0;-6.5546,-2.5651,0;-5.049,-1.7089,0;-1.509,2.624,0;-6.5433,-.8331,0;-3.0211,1.761,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-5.5414,.031,0;-4.7786,1.3282,0;-3.2874,-1.288,0;-6.1232,-2.818,0;-6.8074,-2.9965,0;-6.986,-2.3123,0;-4.8018,-2.1436,0;
Duplicates	ChEBI34256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34256.sdf