CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3915 (1558)

Formula C₁₄H₉NO₃

MW 239.23

InChIKey NVOXRHIABFKYOT-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.41

PSA 51.32

MR 68.1377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.90049

PM7_Total_Energy_ev -2912.36979

PM7_Electronic_Energy_ev -18014.76455

PM7_Dipole_Debye 3.57091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 240.18

PM7_COSMO_Volue_cubic_ang 256.57

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.0722716178521616

OPENEYE_Name 5~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one

SMILES c1ccc2c(c1)c3cc4c(cc3c(=O)[nH]2)OCO4

Canonical_SMILES O=c1[nH]c2ccccc2c2c1cc1OCOc1c2

InChI 1/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,8,9,10,11,12,13,15,16,17,18/F:m/rA:27nCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5;s6d11;s9;;s10s13;d13;s11s14;s12s14;s1;s2;s3;s4;s5;s6;s14;s14;s15;/rC:-.8784,.4971,0;;-1.7411,-.0116,0;.0048,-1.0051,0;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-1.734,-1.0116,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-6.0942,-2.5329,0;-.8829,.9971,0;.4313,.2529,0;-2.1761,.2349,0;.439,-1.253,0;-3.4795,-.5176,0;-3.4771,-3.5351,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-.4198,-2.7778,0;

Duplicates ChEBI3915

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.sdf

Formula	C₁₄H₉NO₃
MW	239.23
InChIKey	NVOXRHIABFKYOT-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.41
PSA	51.32
MR	68.1377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.90049
PM7_Total_Energy_ev	-2912.36979
PM7_Electronic_Energy_ev	-18014.76455
PM7_Dipole_Debye	3.57091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	240.18
PM7_COSMO_Volue_cubic_ang	256.57
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.0722716178521616
OPENEYE_Name	5~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILES	c1ccc2c(c1)c3cc4c(cc3c(=O)[nH]2)OCO4
Canonical_SMILES	O=c1[nH]c2ccccc2c2c1cc1OCOc1c2
InChI	1/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,8,9,10,11,12,13,15,16,17,18/F:m/rA:27nCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5;s6d11;s9;;s10s13;d13;s11s14;s12s14;s1;s2;s3;s4;s5;s6;s14;s14;s15;/rC:-.8784,.4971,0;;-1.7411,-.0116,0;.0048,-1.0051,0;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-1.734,-1.0116,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-6.0942,-2.5329,0;-.8829,.9971,0;.4313,.2529,0;-2.1761,.2349,0;.439,-1.253,0;-3.4795,-.5176,0;-3.4771,-3.5351,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-.4198,-2.7778,0;
Duplicates	ChEBI3915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3915.sdf