CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189163 (103415)

Formula C₁₆H₁₃NO₄

MW 283.28

InChIKey VGBBISRTVGXTLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.188

PSA 76.49

MR 75.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.85403

PM7_Total_Energy_ev -3507.74865

PM7_Electronic_Energy_ev -23824.85913

PM7_Dipole_Debye 3.89948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.941

PM7_COSMO_Area_square_ang 286.83

PM7_COSMO_Volue_cubic_ang 312.74

PM7_Electron_Affinity_ev 1.941

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.7265

PM7_Electronigativity_ev 5.7265

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 4.331369997358341

OPENEYE_Name 9-hydroxy-7-methoxy-3,8-dimethyl-benzo[g]isoquinoline-5,10-dione

SMILES c1c2c(c(c(c1OC)C)O)C(=O)c3cnc(cc3C2=O)C

Canonical_SMILES COc1cc2C(=O)c3cc(C)ncc3C(=O)c2c(c1C)O

InChI 1/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3

InChI_3D 1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3

AuxInfo 1/0/N:15,14,16,2,1,3,11,8,5,4,6,9,7,10,12,13,17,20,18,19,21/rA:34nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s4;;s1d8;d7s8;s2;s4s5;s6s7;s8;s11;;s3d11;d12;d13;s10;s9s16;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:-.8739,.5065,0;-4.3475,.505,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;.0004,-1.0081,0;;-.8732,-1.5097,0;-5.2154,-.0028,0;-2.6142,.5039,0;-2.6116,-1.5073,0;1.5151,-1.8846,0;-6.0829,.4947,0;1.7321,-.0011,0;-5.2154,-1.0084,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;-.8742,-2.5097,0;.8663,.4994,0;-.8748,1.0065,0;-4.3475,1.005,0;-4.3477,-2.0062,0;1.7655,-1.4518,0;1.2646,-2.3174,0;1.9478,-2.135,0;-6.3316,.061,0;-5.8341,.9284,0;-6.5166,.7434,0;1.9823,.4317,0;1.4818,-.434,0;2.1649,-.2514,0;-.4415,-2.7601,0;

Duplicates ChEBI189163

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.sdf

Formula	C₁₆H₁₃NO₄
MW	283.28
InChIKey	VGBBISRTVGXTLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.188
PSA	76.49
MR	75.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.85403
PM7_Total_Energy_ev	-3507.74865
PM7_Electronic_Energy_ev	-23824.85913
PM7_Dipole_Debye	3.89948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.941
PM7_COSMO_Area_square_ang	286.83
PM7_COSMO_Volue_cubic_ang	312.74
PM7_Electron_Affinity_ev	1.941
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.7265
PM7_Electronigativity_ev	5.7265
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	4.331369997358341
OPENEYE_Name	9-hydroxy-7-methoxy-3,8-dimethyl-benzo[g]isoquinoline-5,10-dione
SMILES	c1c2c(c(c(c1OC)C)O)C(=O)c3cnc(cc3C2=O)C
Canonical_SMILES	COc1cc2C(=O)c3cc(C)ncc3C(=O)c2c(c1C)O
InChI	1/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3
InChI_3D	1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3
AuxInfo	1/0/N:15,14,16,2,1,3,11,8,5,4,6,9,7,10,12,13,17,20,18,19,21/rA:34nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s4;;s1d8;d7s8;s2;s4s5;s6s7;s8;s11;;s3d11;d12;d13;s10;s9s16;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:-.8739,.5065,0;-4.3475,.505,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;.0004,-1.0081,0;;-.8732,-1.5097,0;-5.2154,-.0028,0;-2.6142,.5039,0;-2.6116,-1.5073,0;1.5151,-1.8846,0;-6.0829,.4947,0;1.7321,-.0011,0;-5.2154,-1.0084,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;-.8742,-2.5097,0;.8663,.4994,0;-.8748,1.0065,0;-4.3475,1.005,0;-4.3477,-2.0062,0;1.7655,-1.4518,0;1.2646,-2.3174,0;1.9478,-2.135,0;-6.3316,.061,0;-5.8341,.9284,0;-6.5166,.7434,0;1.9823,.4317,0;1.4818,-.434,0;2.1649,-.2514,0;-.4415,-2.7601,0;
Duplicates	ChEBI189163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189163.sdf