CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6604_p7 (2935)

Formula C₁₆H₁₆N₂O₂

MW 268.31

InChIKey ZAGRKAFMISFKIO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 2.2743

PSA 57.53

MR 82.7082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.2751

PM7_Total_Energy_ev -3141.78472

PM7_Electronic_Energy_ev -22606.62266

PM7_Dipole_Debye 18.24469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 276.53

PM7_COSMO_Volue_cubic_ang 314.75

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 2.780652508474576

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxylate

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)[O-]

Canonical_SMILES C[N@@H+]1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)O

InChI 1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/f/h18H

InChI_3D 1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/p+1/t10-,14-/m1/s1

AuxInfo 1/1/N:16,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,17,18,19,20/E:(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;s4s8;s13s15s16;d11;s11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2203,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI6604_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.sdf

Formula	C₁₆H₁₆N₂O₂
MW	268.31
InChIKey	ZAGRKAFMISFKIO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	2.2743
PSA	57.53
MR	82.7082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.2751
PM7_Total_Energy_ev	-3141.78472
PM7_Electronic_Energy_ev	-22606.62266
PM7_Dipole_Debye	18.24469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	276.53
PM7_COSMO_Volue_cubic_ang	314.75
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	2.780652508474576
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxylate
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)[O-]
Canonical_SMILES	C[N@@H+]1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)O
InChI	1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/f/h18H
InChI_3D	1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/p+1/t10-,14-/m1/s1
AuxInfo	1/1/N:16,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,17,18,19,20/E:(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;s4s8;s13s15s16;d11;s11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2203,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI6604_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6604_p7.sdf