CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2537 (653)

Formula C₁₉H₁₆N₂O₃

MW 320.35

InChIKey JWOCTFIJQXTYOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9768

PSA 64.35

MR 94.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.18294

PM7_Total_Energy_ev -3806.9775

PM7_Electronic_Energy_ev -28287.01293

PM7_Dipole_Debye 6.12517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 329.05

PM7_COSMO_Volue_cubic_ang 369.53

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.122926401869159

OPENEYE_Name 2-hydroxy-3-methoxy-12-vinyl-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

SMILES c1c-2c(cc(c1O)OC)CCn3c2cc4c(c3=O)cncc4C=C

Canonical_SMILES COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1C=C

InChI 1/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3

InChI_3D 1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3

AuxInfo 1/0/N:15,19,16,17,18,2,12,1,4,3,8,9,7,5,6,13,10,11,14,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s6;s4d7;d2s5;s1;s2d10;s7;s5d12;s6;;s8d15;s9;s17;;s3d4;s13s14s18;d14;s10;s11s19;s1;s2;s3;s4;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;s23;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-.8877,-1.5106,0;-.874,.5136,0;;-3.5031,-.9878,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-6.1109,.5182,0;-5.2449,.0182,0;-.8964,-2.5132,0;-1.771,-3.0096,0;.8796,1.4921,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;.8705,.4921,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-3.5017,-.4878,0;-6.5439,.2682,0;-6.1109,1.0182,0;-4.8119,.2682,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.296,1.7673,0;

Duplicates ChEBI2537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.sdf

Formula	C₁₉H₁₆N₂O₃
MW	320.35
InChIKey	JWOCTFIJQXTYOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9768
PSA	64.35
MR	94.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.18294
PM7_Total_Energy_ev	-3806.9775
PM7_Electronic_Energy_ev	-28287.01293
PM7_Dipole_Debye	6.12517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	329.05
PM7_COSMO_Volue_cubic_ang	369.53
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.122926401869159
OPENEYE_Name	2-hydroxy-3-methoxy-12-vinyl-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILES	c1c-2c(cc(c1O)OC)CCn3c2cc4c(c3=O)cncc4C=C
Canonical_SMILES	COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1C=C
InChI	1/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3
InChI_3D	1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3
AuxInfo	1/0/N:15,19,16,17,18,2,12,1,4,3,8,9,7,5,6,13,10,11,14,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s6;s4d7;d2s5;s1;s2d10;s7;s5d12;s6;;s8d15;s9;s17;;s3d4;s13s14s18;d14;s10;s11s19;s1;s2;s3;s4;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;s23;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-.8877,-1.5106,0;-.874,.5136,0;;-3.5031,-.9878,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-6.1109,.5182,0;-5.2449,.0182,0;-.8964,-2.5132,0;-1.771,-3.0096,0;.8796,1.4921,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;.8705,.4921,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-3.5017,-.4878,0;-6.5439,.2682,0;-6.1109,1.0182,0;-4.8119,.2682,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.296,1.7673,0;
Duplicates	ChEBI2537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2537.sdf