CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32266 (10184)

Formula C₁₄H₉NO₂

MW 223.23

InChIKey RFILRSDHWIIIMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.1167

PSA 31.35

MR 65.312

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.15084

PM7_Total_Energy_ev -2616.14411

PM7_Electronic_Energy_ev -16009.0499

PM7_Dipole_Debye 3.15402

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 231.62

PM7_COSMO_Volue_cubic_ang 246.7

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.363901873123613

OPENEYE_Name [1,3]dioxolo[4,5-j]phenanthridine

SMILES c1ccc2c(c1)c3cc4c(cc3cn2)OCO4

Canonical_SMILES C1Oc2c(O1)cc1c(c2)cnc2c1cccc2

InChI 1/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2

InChI_3D 1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,9,8,10,11,12,13,15,16,17/rA:26nCCCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d6s8s9;d4s8;s5;s6d12;;d7s11;s12s14;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:-.8784,.4971,0;;-1.7411,-.0116,0;.0048,-1.0051,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-1.7309,-3.0359,0;-1.734,-1.0116,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-.8614,-1.5111,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-.8829,.9971,0;.4313,.2529,0;-2.1761,.2349,0;.439,-1.253,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;

Duplicates ChEBI32266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.sdf

Formula	C₁₄H₉NO₂
MW	223.23
InChIKey	RFILRSDHWIIIMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.1167
PSA	31.35
MR	65.312
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.15084
PM7_Total_Energy_ev	-2616.14411
PM7_Electronic_Energy_ev	-16009.0499
PM7_Dipole_Debye	3.15402
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	231.62
PM7_COSMO_Volue_cubic_ang	246.7
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.363901873123613
OPENEYE_Name	[1,3]dioxolo[4,5-j]phenanthridine
SMILES	c1ccc2c(c1)c3cc4c(cc3cn2)OCO4
Canonical_SMILES	C1Oc2c(O1)cc1c(c2)cnc2c1cccc2
InChI	1/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2
InChI_3D	1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,9,8,10,11,12,13,15,16,17/rA:26nCCCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d6s8s9;d4s8;s5;s6d12;;d7s11;s12s14;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;/rC:-.8784,.4971,0;;-1.7411,-.0116,0;.0048,-1.0051,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-1.7309,-3.0359,0;-1.734,-1.0116,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-.8614,-1.5111,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-.8829,.9971,0;.4313,.2529,0;-2.1761,.2349,0;.439,-1.253,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;
Duplicates	ChEBI32266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32266.sdf