CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3164_p0 (1061)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey PLEOQAHCVRVCDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.805

PSA 62.16

MR 96.003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.75296

PM7_Total_Energy_ev -3983.49486

PM7_Electronic_Energy_ev -31149.33265

PM7_Dipole_Debye 4.40497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 334.11

PM7_COSMO_Volue_cubic_ang 378.4

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.2981168032786887

OPENEYE_Name (6~{S},6~{a}~{S})-2,9-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-1,10-diol

SMILES c1c-2c(cc(c1O)OC)CC3c4c2c(c(cc4CCN3C)OC)O

Canonical_SMILES COc1cc2C[C@@H]3N(C)CCc4c3c(c2cc1O)c(O)c(c4)OC

InChI 1/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3

InChI_3D 1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:17,18,19,14,15,13,3,2,1,7,6,4,16,9,10,11,8,5,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;s15s16s17;s9;s12;s10s18;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.8727,1.5179,0;.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;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;-.8672,-1.4993,0;2.5948,4.5297,0;4.3788,-.4915,0;-.8648,1.5124,0;1.0793,3.3857,0;-.8664,-.4993,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;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;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-1.2977,1.2622,0;.649,3.1311,0;

Duplicates ChEBI3164_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	PLEOQAHCVRVCDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.805
PSA	62.16
MR	96.003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.75296
PM7_Total_Energy_ev	-3983.49486
PM7_Electronic_Energy_ev	-31149.33265
PM7_Dipole_Debye	4.40497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	334.11
PM7_COSMO_Volue_cubic_ang	378.4
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.2981168032786887
OPENEYE_Name	(6~{S},6~{a}~{S})-2,9-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-1,10-diol
SMILES	c1c-2c(cc(c1O)OC)CC3c4c2c(c(cc4CCN3C)OC)O
Canonical_SMILES	COc1cc2C[C@@H]3N(C)CCc4c3c(c2cc1O)c(O)c(c4)OC
InChI	1/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
InChI_3D	1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:17,18,19,14,15,13,3,2,1,7,6,4,16,9,10,11,8,5,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;s15s16s17;s9;s12;s10s18;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.8727,1.5179,0;.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;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;-.8672,-1.4993,0;2.5948,4.5297,0;4.3788,-.4915,0;-.8648,1.5124,0;1.0793,3.3857,0;-.8664,-.4993,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;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;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-1.2977,1.2622,0;.649,3.1311,0;
Duplicates	ChEBI3164_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p0.sdf