CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34867 (11308)

Formula C₁₆H₁₆N₂O₂

MW 268.31

InChIKey WGNGIELOOKACSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.673

PSA 54.98

MR 79.3002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.52647

PM7_Total_Energy_ev -3143.78134

PM7_Electronic_Energy_ev -20889.70147

PM7_Dipole_Debye 4.00839

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 308.59

PM7_COSMO_Volue_cubic_ang 320.06

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.9930525445927403

OPENEYE_Name butyl 9~{H}-pyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(ncc3[nH]2)C(=O)OCCCC

Canonical_SMILES CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2

InChI 1/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3

InChI_3D 1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,16,5,6,7,8,9,11,10,12,17,18,19,20/rA:36nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s15;s6d11;s9s10;d12;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;7.3433,-4.6673,0;6.6746,-3.9238,0;6.0059,-3.1802,0;5.3373,-2.4367,0;4.6201,.9615,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;6.9715,-5.0017,0;7.7151,-4.333,0;7.6776,-5.0391,0;7.0464,-3.5894,0;6.3028,-4.2581,0;6.3777,-2.8459,0;5.6342,-3.5146,0;5.709,-2.1023,0;4.9655,-2.771,0;2.1548,2.5893,0;

Duplicates ChEBI34867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.sdf

Formula	C₁₆H₁₆N₂O₂
MW	268.31
InChIKey	WGNGIELOOKACSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.673
PSA	54.98
MR	79.3002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.52647
PM7_Total_Energy_ev	-3143.78134
PM7_Electronic_Energy_ev	-20889.70147
PM7_Dipole_Debye	4.00839
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	308.59
PM7_COSMO_Volue_cubic_ang	320.06
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.9930525445927403
OPENEYE_Name	butyl 9~{H}-pyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(ncc3[nH]2)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
InChI	1/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3
InChI_3D	1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,16,5,6,7,8,9,11,10,12,17,18,19,20/rA:36nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s15;s6d11;s9s10;d12;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;7.3433,-4.6673,0;6.6746,-3.9238,0;6.0059,-3.1802,0;5.3373,-2.4367,0;4.6201,.9615,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;6.9715,-5.0017,0;7.7151,-4.333,0;7.6776,-5.0391,0;7.0464,-3.5894,0;6.3028,-4.2581,0;6.3777,-2.8459,0;5.6342,-3.5146,0;5.709,-2.1023,0;4.9655,-2.771,0;2.1548,2.5893,0;
Duplicates	ChEBI34867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34867.sdf