CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06620_p0 (5960)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey DYJIKHYBKVODAC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.6397

PSA 59.59

MR 89.5074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.69434

PM7_Total_Energy_ev -3711.4724

PM7_Electronic_Energy_ev -26841.95258

PM7_Dipole_Debye 4.15782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 336.38

PM7_COSMO_Volue_cubic_ang 364.91

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.3287048221532585

OPENEYE_Name (2~{S})-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

SMILES c1ccc(cc1)CNCC2COc3ccc4c(c3O2)CC(=O)N4

Canonical_SMILES O=C1Cc2c(N1)ccc1c2O[C@@H](CNCc2ccccc2)CO1

InChI 1/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,17,18,15,9,16,8,10,11,13,12,20,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s8s13;;s15;s9;s16;s10s13;s17s18;d13;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:1.6155,6.6682,0;1.9638,5.7308,0;.6304,6.8409,0;1.3207,4.9583,0;-.0127,6.0684,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;.3291,5.1231,0;3.4726,1.0054,0;1.7371,0,0;1.7358,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;;0,1.0056,0;-.3107,4.3546,0;-.6049,2.6477,0;4.224,1.6775,0;-.9505,3.5861,0;4.3198,3.4643,0;.8679,-.4978,0;.8679,1.5134,0;1.9354,7.0524,0;2.4567,5.6466,0;.4583,7.3103,0;1.4949,4.4896,0;-.5052,6.1548,0;3.9079,-.2477,0;2.6037,-.9989,0;2.3169,2.5515,0;2.8156,2.9976,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;.0736,4.0347,0;-.6949,4.6745,0;-1.0741,2.4749,0;-.1357,2.8206,0;4.7127,1.5719,0;-1.4433,3.671,0;

Duplicates DB06620_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	DYJIKHYBKVODAC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.6397
PSA	59.59
MR	89.5074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.69434
PM7_Total_Energy_ev	-3711.4724
PM7_Electronic_Energy_ev	-26841.95258
PM7_Dipole_Debye	4.15782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	336.38
PM7_COSMO_Volue_cubic_ang	364.91
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.3287048221532585
OPENEYE_Name	(2~{S})-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILES	c1ccc(cc1)CNCC2COc3ccc4c(c3O2)CC(=O)N4
Canonical_SMILES	O=C1Cc2c(N1)ccc1c2O[C@@H](CNCc2ccccc2)CO1
InChI	1/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,17,18,15,9,16,8,10,11,13,12,20,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s8s13;;s15;s9;s16;s10s13;s17s18;d13;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:1.6155,6.6682,0;1.9638,5.7308,0;.6304,6.8409,0;1.3207,4.9583,0;-.0127,6.0684,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;.3291,5.1231,0;3.4726,1.0054,0;1.7371,0,0;1.7358,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;;0,1.0056,0;-.3107,4.3546,0;-.6049,2.6477,0;4.224,1.6775,0;-.9505,3.5861,0;4.3198,3.4643,0;.8679,-.4978,0;.8679,1.5134,0;1.9354,7.0524,0;2.4567,5.6466,0;.4583,7.3103,0;1.4949,4.4896,0;-.5052,6.1548,0;3.9079,-.2477,0;2.6037,-.9989,0;2.3169,2.5515,0;2.8156,2.9976,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;.0736,4.0347,0;-.6949,4.6745,0;-1.0741,2.4749,0;-.1357,2.8206,0;4.7127,1.5719,0;-1.4433,3.671,0;
Duplicates	DB06620_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p0.sdf