CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5618 (2393)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey RNZIQNGNLJSLHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 3.3415

PSA 64.72

MR 88.4308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.86081

PM7_Total_Energy_ev -3886.7977

PM7_Electronic_Energy_ev -31600.52534

PM7_Dipole_Debye 5.81569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 321.52

PM7_COSMO_Volue_cubic_ang 396.78

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.71972903126916

OPENEYE_Name (7~{R},8~{R})-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5~{H}-furo[2,3-b]quinolin-7-ol

SMILES c1coc2c1c(c3c(n2)C(C(CC3)O)(CC=C(C)C)OC)OC

Canonical_SMILES CO[C@@]1(CC=C(C)C)[C@H](O)CCc2c1nc1occc1c2OC

InChI 1/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3

InChI_3D 1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1

AuxInfo 1/0/N:14,15,16,17,10,11,8,1,18,2,9,4,3,12,5,6,7,13,19,21,22,23,20/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;d4;s3;;d8;s4;s10;s11;s6s12;s9;s9;;;s8s13;s6d7;s2s7;s12;s5s16;s13s17;s1;s2;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:4.4389,-.3208,0;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;2.6071,-.5099,0;1.7499,1.0008,0;3.4876,.9907,0;-.8853,3.6239,0;-.5409,4.5627,0;.8671,-.5065,0;;.0051,1.0096,0;.8772,1.5129,0;.4443,4.7339,0;-1.1818,5.3304,0;1.7261,-2.7541,0;2.1701,3.0388,0;-.2444,2.8563,0;2.6189,1.5014,0;4.4402,1.2993,0;-1.7193,.7116,0;2.5954,-2.2599,0;1.5236,2.2759,0;4.593,-.7964,0;5.5282,.4885,0;-1.3779,3.5383,0;1.1868,-.8909,0;.5439,-.888,0;-.1734,-.469,0;-.492,.0893,0;-.1651,1.4798,0;.5299,4.2413,0;.3587,5.2266,0;.9369,4.8195,0;-.798,5.6508,0;-1.5023,5.7142,0;-1.5656,5.0099,0;1.479,-2.3194,0;1.9732,-3.1887,0;1.2914,-3.0012,0;1.7886,3.3621,0;2.5515,2.7156,0;2.4933,3.4203,0;.1395,3.1767,0;-.6282,2.5358,0;-2.0394,1.0957,0;

Duplicates ChEBI5618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	RNZIQNGNLJSLHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	3.3415
PSA	64.72
MR	88.4308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.86081
PM7_Total_Energy_ev	-3886.7977
PM7_Electronic_Energy_ev	-31600.52534
PM7_Dipole_Debye	5.81569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	321.52
PM7_COSMO_Volue_cubic_ang	396.78
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.71972903126916
OPENEYE_Name	(7~{R},8~{R})-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5~{H}-furo[2,3-b]quinolin-7-ol
SMILES	c1coc2c1c(c3c(n2)C(C(CC3)O)(CC=C(C)C)OC)OC
Canonical_SMILES	CO[C@@]1(CC=C(C)C)[C@H](O)CCc2c1nc1occc1c2OC
InChI	1/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3
InChI_3D	1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1
AuxInfo	1/0/N:14,15,16,17,10,11,8,1,18,2,9,4,3,12,5,6,7,13,19,21,22,23,20/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;d4;s3;;d8;s4;s10;s11;s6s12;s9;s9;;;s8s13;s6d7;s2s7;s12;s5s16;s13s17;s1;s2;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:4.4389,-.3208,0;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;2.6071,-.5099,0;1.7499,1.0008,0;3.4876,.9907,0;-.8853,3.6239,0;-.5409,4.5627,0;.8671,-.5065,0;;.0051,1.0096,0;.8772,1.5129,0;.4443,4.7339,0;-1.1818,5.3304,0;1.7261,-2.7541,0;2.1701,3.0388,0;-.2444,2.8563,0;2.6189,1.5014,0;4.4402,1.2993,0;-1.7193,.7116,0;2.5954,-2.2599,0;1.5236,2.2759,0;4.593,-.7964,0;5.5282,.4885,0;-1.3779,3.5383,0;1.1868,-.8909,0;.5439,-.888,0;-.1734,-.469,0;-.492,.0893,0;-.1651,1.4798,0;.5299,4.2413,0;.3587,5.2266,0;.9369,4.8195,0;-.798,5.6508,0;-1.5023,5.7142,0;-1.5656,5.0099,0;1.479,-2.3194,0;1.9732,-3.1887,0;1.2914,-3.0012,0;1.7886,3.3621,0;2.5515,2.7156,0;2.4933,3.4203,0;.1395,3.1767,0;-.6282,2.5358,0;-2.0394,1.0957,0;
Duplicates	ChEBI5618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5618.sdf