CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50756 (14527)

Formula C₁₃H₉NO

MW 195.22

InChIKey FZEYVTFCMJSGMP-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.6813

PSA 32.86

MR 62.0747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.66206

PM7_Total_Energy_ev -2199.53535

PM7_Electronic_Energy_ev -12996.5195

PM7_Dipole_Debye 4.42897

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 216.19

PM7_COSMO_Volue_cubic_ang 228.63

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.7638775827101028

OPENEYE_Name 10~{H}-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3ccccc3[nH]2

Canonical_SMILES O=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:24nCCCCCCCCCCCCCNOHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6033,-2.0046,0;

Duplicates ChEBI50756

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.sdf

Formula	C₁₃H₉NO
MW	195.22
InChIKey	FZEYVTFCMJSGMP-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.6813
PSA	32.86
MR	62.0747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.66206
PM7_Total_Energy_ev	-2199.53535
PM7_Electronic_Energy_ev	-12996.5195
PM7_Dipole_Debye	4.42897
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	216.19
PM7_COSMO_Volue_cubic_ang	228.63
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.7638775827101028
OPENEYE_Name	10~{H}-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3ccccc3[nH]2
Canonical_SMILES	O=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:24nCCCCCCCCCCCCCNOHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6033,-2.0046,0;
Duplicates	ChEBI50756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50756.sdf