CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6641 (2965)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey YLRXAIKMLINXQY-GSJWLUSLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.9705

PSA 58.92

MR 101.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.16536

PM7_Total_Energy_ev -4140.6552

PM7_Electronic_Energy_ev -34858.48167

PM7_Dipole_Debye 12.98192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.19

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 338.54

PM7_COSMO_Volue_cubic_ang 402.82

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.19

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -7.4965

PM7_Electronigativity_ev 7.4965

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 7.607623155543522

OPENEYE_Name (6~{a}~{S})-2,10-dimethoxy-6,6-dimethyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1,11-diol

SMILES c1cc(c(c-2c1CC3c4c2c(c(cc4CC[N+]3(C)C)OC)O)O)OC

Canonical_SMILES COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3

InChI 1/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/fC20H24NO4/h22-23H/q+1

InChI_3D 1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1

AuxInfo 1/2/N:17,18,19,20,1,2,14,15,13,3,6,7,16,9,10,8,4,5,11,12,21,22,23,24,25/E:(1,2)/F:m/E:m/CRV:21+1,22-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17s18;s11;s12;s9s19;s10s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.8749,-.5054,0;;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;3.473,3.0368,0;.8727,1.5179,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;3.2613,-1.8383,0;-1.5147,2.8872,0;4.3268,4.5438,0;4.3788,-.4915,0;.8697,2.5179,0;1.7328,3.0176,0;-1.5144,1.8872,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;2.8765,-1.519,0;3.6461,-2.1575,0;2.9421,-2.2231,0;-1.0147,2.8873,0;-2.0147,2.887,0;-1.5148,3.3872,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;.4359,2.7666,0;1.7275,3.5175,0;

Duplicates ChEBI6641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	YLRXAIKMLINXQY-GSJWLUSLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.9705
PSA	58.92
MR	101.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.16536
PM7_Total_Energy_ev	-4140.6552
PM7_Electronic_Energy_ev	-34858.48167
PM7_Dipole_Debye	12.98192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.19
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	338.54
PM7_COSMO_Volue_cubic_ang	402.82
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.19
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-7.4965
PM7_Electronigativity_ev	7.4965
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	7.607623155543522
OPENEYE_Name	(6~{a}~{S})-2,10-dimethoxy-6,6-dimethyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1,11-diol
SMILES	c1cc(c(c-2c1CC3c4c2c(c(cc4CC[N+]3(C)C)OC)O)O)OC
Canonical_SMILES	COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
InChI	1/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/fC20H24NO4/h22-23H/q+1
InChI_3D	1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
AuxInfo	1/2/N:17,18,19,20,1,2,14,15,13,3,6,7,16,9,10,8,4,5,11,12,21,22,23,24,25/E:(1,2)/F:m/E:m/CRV:21+1,22-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17s18;s11;s12;s9s19;s10s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.8749,-.5054,0;;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;3.473,3.0368,0;.8727,1.5179,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;3.2613,-1.8383,0;-1.5147,2.8872,0;4.3268,4.5438,0;4.3788,-.4915,0;.8697,2.5179,0;1.7328,3.0176,0;-1.5144,1.8872,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;2.8765,-1.519,0;3.6461,-2.1575,0;2.9421,-2.2231,0;-1.0147,2.8873,0;-2.0147,2.887,0;-1.5148,3.3872,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;.4359,2.7666,0;1.7275,3.5175,0;
Duplicates	ChEBI6641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6641.sdf