CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06620_p7 (5961)

Formula C₁₈H₁₉N₂O₃

MW 311.36

InChIKey DYJIKHYBKVODAC-NKAVCYBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.2226

PSA 64.17

MR 90.7651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.02732

PM7_Total_Energy_ev -3718.54117

PM7_Electronic_Energy_ev -27483.67101

PM7_Dipole_Debye 12.09325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -4.207

PM7_COSMO_Area_square_ang 336.13

PM7_COSMO_Volue_cubic_ang 367.74

PM7_Electron_Affinity_ev 4.207

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -7.687

PM7_Electronigativity_ev 7.687

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 8.489938074712644

OPENEYE_Name benzyl-[[(2~{S})-8-oxo-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-2-yl]methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CC2COc3ccc4c(c3O2)CC(=O)N4

Canonical_SMILES O=C1Cc2c(N1)ccc1c2O[C@@H](C[NH2+]Cc2ccccc2)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)/p+1/fC18H19N2O3/h19-20H/q+1

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)/p+1/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:42cCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.3367,7.3493,0;-1.3507,7.1823,0;-2.9788,6.5827,0;-1.0033,6.2391,0;-2.6313,5.6394,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.6418,5.4628,0;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;-1.2962,4.5245,0;-.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;-2.5095,7.8185,0;-1.0313,7.5671,0;-3.4714,6.6683,0;-.5103,6.1556,0;-2.9524,5.2561,0;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;-.827,4.6973,0;-1.7653,4.3517,0;-1.0741,2.4749,0;-.1357,2.8206,0;4.7127,1.5719,0;-.4813,3.7589,0;-1.4197,3.4133,0;

Duplicates DB06620_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.sdf

Formula	C₁₈H₁₉N₂O₃
MW	311.36
InChIKey	DYJIKHYBKVODAC-NKAVCYBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.2226
PSA	64.17
MR	90.7651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.02732
PM7_Total_Energy_ev	-3718.54117
PM7_Electronic_Energy_ev	-27483.67101
PM7_Dipole_Debye	12.09325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-4.207
PM7_COSMO_Area_square_ang	336.13
PM7_COSMO_Volue_cubic_ang	367.74
PM7_Electron_Affinity_ev	4.207
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-7.687
PM7_Electronigativity_ev	7.687
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	8.489938074712644
OPENEYE_Name	benzyl-[[(2~{S})-8-oxo-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-2-yl]methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CC2COc3ccc4c(c3O2)CC(=O)N4
Canonical_SMILES	O=C1Cc2c(N1)ccc1c2O[C@@H](C[NH2+]Cc2ccccc2)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)/p+1/fC18H19N2O3/h19-20H/q+1
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)/p+1/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:42cCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.3367,7.3493,0;-1.3507,7.1823,0;-2.9788,6.5827,0;-1.0033,6.2391,0;-2.6313,5.6394,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.6418,5.4628,0;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;-1.2962,4.5245,0;-.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;-2.5095,7.8185,0;-1.0313,7.5671,0;-3.4714,6.6683,0;-.5103,6.1556,0;-2.9524,5.2561,0;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;-.827,4.6973,0;-1.7653,4.3517,0;-1.0741,2.4749,0;-.1357,2.8206,0;4.7127,1.5719,0;-.4813,3.7589,0;-1.4197,3.4133,0;
Duplicates	DB06620_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06620_p7.sdf