CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6000_p0 (2617)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey QELDJEKNFOQJOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.108

PSA 51.16

MR 100.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.56537

PM7_Total_Energy_ev -4132.86834

PM7_Electronic_Energy_ev -34533.22369

PM7_Dipole_Debye 1.61143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 339.68

PM7_COSMO_Volue_cubic_ang 403.95

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.503785588752197

OPENEYE_Name (6~{S},6~{a}~{S})-1,2,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-11-ol

SMILES c1cc(c(c-2c1CC3c4c2c(c(cc4CCN3C)OC)OC)O)OC

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

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

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

AuxInfo 1/0/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/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17;s11;s9s18;s10s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/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;4.3843,-1.4915,0;-1.5147,2.8872,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;.8697,2.5179,0;-1.5144,1.8872,0;3.4649,4.0368,0;1.7328,3.0176,0;.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;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;.4359,2.7666,0;

Duplicates ChEBI6000_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	QELDJEKNFOQJOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.108
PSA	51.16
MR	100.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.56537
PM7_Total_Energy_ev	-4132.86834
PM7_Electronic_Energy_ev	-34533.22369
PM7_Dipole_Debye	1.61143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	339.68
PM7_COSMO_Volue_cubic_ang	403.95
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.503785588752197
OPENEYE_Name	(6~{S},6~{a}~{S})-1,2,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-11-ol
SMILES	c1cc(c(c-2c1CC3c4c2c(c(cc4CCN3C)OC)OC)O)OC
Canonical_SMILES	COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChI	1/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3
InChI_3D	1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/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/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17;s11;s9s18;s10s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/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;4.3843,-1.4915,0;-1.5147,2.8872,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;.8697,2.5179,0;-1.5144,1.8872,0;3.4649,4.0368,0;1.7328,3.0176,0;.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;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;.4359,2.7666,0;
Duplicates	ChEBI6000_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6000_p0.sdf