CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182796_s0 (97761)

Formula C₁₆H₁₃NO₄

MW 283.28

InChIKey YMXGETAKQNEFRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.1424

PSA 71.81

MR 77.4086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.13558

PM7_Total_Energy_ev -3506.36149

PM7_Electronic_Energy_ev -23627.85874

PM7_Dipole_Debye 3.35836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 284.81

PM7_COSMO_Volue_cubic_ang 313.56

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.3915755859889387

OPENEYE_Name (1~{R})-1-([1,3]dioxolo[4,5-j]phenanthridin-4-yl)ethane-1,2-diol

SMILES c1cc2c3cc4c(cc3cnc2c(c1)C(CO)O)OCO4

Canonical_SMILES OC[C@@H](c1cccc2c1ncc1c2cc2c(c1)OCO2)O

InChI 1/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2

InChI_3D 1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,15,14,8,7,10,9,16,12,13,11,17,20,21,18,19/rA:34cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;;;s10s15;d6s11;s12s14;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s20;s21;/rC:-.8784,.4971,0;-1.7411,-.0116,0;;-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;.0048,-1.0051,0;-.8614,-1.5111,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;1.7418,-1.9965,0;.8733,-1.5008,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;2.6102,-2.4923,0;1.369,-.6323,0;-.8829,.9971,0;-2.1761,.2349,0;.4313,.2529,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;1.9896,-1.5623,0;1.4939,-2.4308,0;.6254,-1.9351,0;3.042,-2.2401,0;1.869,-.6299,0;

Duplicates ChEBI182796_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.sdf

Formula	C₁₆H₁₃NO₄
MW	283.28
InChIKey	YMXGETAKQNEFRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.1424
PSA	71.81
MR	77.4086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.13558
PM7_Total_Energy_ev	-3506.36149
PM7_Electronic_Energy_ev	-23627.85874
PM7_Dipole_Debye	3.35836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	284.81
PM7_COSMO_Volue_cubic_ang	313.56
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.3915755859889387
OPENEYE_Name	(1~{R})-1-([1,3]dioxolo[4,5-j]phenanthridin-4-yl)ethane-1,2-diol
SMILES	c1cc2c3cc4c(cc3cnc2c(c1)C(CO)O)OCO4
Canonical_SMILES	OC[C@@H](c1cccc2c1ncc1c2cc2c(c1)OCO2)O
InChI	1/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2
InChI_3D	1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,15,14,8,7,10,9,16,12,13,11,17,20,21,18,19/rA:34cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;;;s10s15;d6s11;s12s14;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s20;s21;/rC:-.8784,.4971,0;-1.7411,-.0116,0;;-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;.0048,-1.0051,0;-.8614,-1.5111,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;1.7418,-1.9965,0;.8733,-1.5008,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;2.6102,-2.4923,0;1.369,-.6323,0;-.8829,.9971,0;-2.1761,.2349,0;.4313,.2529,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;1.9896,-1.5623,0;1.4939,-2.4308,0;.6254,-1.9351,0;3.042,-2.2401,0;1.869,-.6299,0;
Duplicates	ChEBI182796_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182796_s0.sdf