CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6605_p7 (2937)

Formula C₂₀H₂₆N₃O

MW 324.45

InChIKey VAYOSLLFUXYJDT-HYJZOXEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.0581

PSA 40.54

MR 103.26

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.61467

PM7_Total_Energy_ev -3654.87298

PM7_Electronic_Energy_ev -31000.34584

PM7_Dipole_Debye 9.16232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -3.598

PM7_COSMO_Area_square_ang 352.92

PM7_COSMO_Volue_cubic_ang 409.66

PM7_Electron_Affinity_ev 3.598

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.38

PM7_Electronigativity_ev 7.38

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 7.200475938656795

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

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

Canonical_SMILES CCN(C(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC

InChI 1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/fC20H26N3O/h22H/q+1

InChI_3D 1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16;s17;s4s8;s13s15s18;s11s19s20;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/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;-1.6868,3.3655,0;-3.176,.3247,0;-.2373,-1.8498,0;-2.0269,2.4252,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;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;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI6605_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.sdf

Formula	C₂₀H₂₆N₃O
MW	324.45
InChIKey	VAYOSLLFUXYJDT-HYJZOXEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.0581
PSA	40.54
MR	103.26
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.61467
PM7_Total_Energy_ev	-3654.87298
PM7_Electronic_Energy_ev	-31000.34584
PM7_Dipole_Debye	9.16232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-3.598
PM7_COSMO_Area_square_ang	352.92
PM7_COSMO_Volue_cubic_ang	409.66
PM7_Electron_Affinity_ev	3.598
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.38
PM7_Electronigativity_ev	7.38
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	7.200475938656795
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N},~{N}-diethyl-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
InChI	1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/fC20H26N3O/h22H/q+1
InChI_3D	1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16;s17;s4s8;s13s15s18;s11s19s20;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/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;-1.6868,3.3655,0;-3.176,.3247,0;-.2373,-1.8498,0;-2.0269,2.4252,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;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;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI6605_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6605_p7.sdf