CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2534 (648)

Formula C₁₉H₁₈N₂O₄

MW 338.36

InChIKey HDIPTJUHEOGXQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.3871

PSA 84.58

MR 95.0028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.08309

PM7_Total_Energy_ev -4130.06127

PM7_Electronic_Energy_ev -31444.85746

PM7_Dipole_Debye 7.7018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 339.5

PM7_COSMO_Volue_cubic_ang 386.22

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.158950929752066

OPENEYE_Name 2-hydroxy-12-[(1~{R})-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

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

Canonical_SMILES COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1[C@H](O)C

InChI 1/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3

InChI_3D 1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:17,18,15,16,2,12,1,4,3,19,8,5,7,9,6,13,10,11,14,20,21,24,23,22,25/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s6;d2s5;s4d7;s1;s2d10;s7;s5d12;s6;s8;s15;;;s9s17;s3d4;s13s14s16;d14;s10;s19;s11s18;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;/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;-.8877,-1.5106,0;-5.2449,-.9818,0;-.874,.5136,0;;-3.5031,-.9878,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,1.0182,0;.8796,1.4921,0;-5.2449,.0182,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;-6.2449,.0182,0;.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;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-5.7449,1.0182,0;-4.7449,1.0182,0;-5.2449,1.5182,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.7449,.0182,0;-1.296,1.7673,0;-6.4949,.4512,0;

Duplicates ChEBI2534

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.sdf

Formula	C₁₉H₁₈N₂O₄
MW	338.36
InChIKey	HDIPTJUHEOGXQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.3871
PSA	84.58
MR	95.0028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.08309
PM7_Total_Energy_ev	-4130.06127
PM7_Electronic_Energy_ev	-31444.85746
PM7_Dipole_Debye	7.7018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	339.5
PM7_COSMO_Volue_cubic_ang	386.22
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.158950929752066
OPENEYE_Name	2-hydroxy-12-[(1~{R})-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILES	c1c-2c(cc(c1O)OC)CCn3c2cc4c(c3=O)cncc4C(C)O
Canonical_SMILES	COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cncc1[C@H](O)C
InChI	1/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3
InChI_3D	1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:17,18,15,16,2,12,1,4,3,19,8,5,7,9,6,13,10,11,14,20,21,24,23,22,25/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s6;d2s5;s4d7;s1;s2d10;s7;s5d12;s6;s8;s15;;;s9s17;s3d4;s13s14s16;d14;s10;s19;s11s18;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;/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;-.8877,-1.5106,0;-5.2449,-.9818,0;-.874,.5136,0;;-3.5031,-.9878,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,1.0182,0;.8796,1.4921,0;-5.2449,.0182,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;-6.2449,.0182,0;.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;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-5.7449,1.0182,0;-4.7449,1.0182,0;-5.2449,1.5182,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.7449,.0182,0;-1.296,1.7673,0;-6.4949,.4512,0;
Duplicates	ChEBI2534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2534.sdf