CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178482_p0 (94619)

Formula C₂₀H₂₁NO₄

MW 339.39

InChIKey QOWFEPGZJDCIKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 2.3

logP 3.3472

PSA 62.16

MR 102.727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.04751

PM7_Total_Energy_ev -4106.07953

PM7_Electronic_Energy_ev -32476.30447

PM7_Dipole_Debye 3.45463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 342.15

PM7_COSMO_Volue_cubic_ang 393.29

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.710321516815374

OPENEYE_Name (2~{S})-9,11-dimethoxy-2-methyl-3,4-dihydro-1~{H}-naphtho[2,1-f]isoquinoline-8,12-diol

SMILES c1cc2c(c3c1cc(c(c3)OC)O)c(c(c4c2CCN(C4)C)O)OC

Canonical_SMILES COc1c(O)c2CN(C)CCc2c2c1c1cc(OC)c(cc1cc2)O

InChI 1/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3

InChI_3D 1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,15,17,3,4,16,5,9,6,7,10,11,12,8,14,13,21,22,23,24,25/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4s5;d6s7;s6;d9;s3;s4d11;s8;s10d13;s9;s10;s15;;;;s16s17s18;s11;s14;s12s19;s13s20;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:2.6335,-.4996,0;3.5115,.0098,0;.8777,-.5071,0;.8755,1.5228,0;1.755,.0051,0;3.5013,1.0306,0;1.7541,1.0205,0;2.6265,1.5291,0;4.3646,1.54,0;4.3609,2.5455,0;;.0014,1.016,0;2.6175,2.5304,0;3.4803,3.0415,0;5.2358,1.0428,0;5.2235,3.0515,0;6.1038,1.5495,0;6.9569,3.0663,0;-.865,2.5158,0;1.7364,4.0216,0;6.0953,2.5587,0;-.8664,-.4993,0;3.4694,4.0414,0;-.8647,1.5158,0;1.7465,3.0216,0;2.6346,-.9996,0;3.946,-.2376,0;.8788,-1.0071,0;.874,2.0228,0;5.5591,.6613,0;4.9163,.6582,0;4.8992,3.4321,0;5.5417,3.4372,0;6.5956,1.6399,0;6.2776,1.0807,0;7.2107,2.6355,0;6.7031,3.4971,0;7.3877,3.3201,0;-.365,2.5159,0;-.8651,3.0158,0;-1.365,2.5157,0;2.2364,4.0266,0;1.2364,4.0165,0;1.7313,4.5216,0;-.8669,-.9993,0;3.8996,4.2962,0;

Duplicates ChEBI178482_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.sdf

Formula	C₂₀H₂₁NO₄
MW	339.39
InChIKey	QOWFEPGZJDCIKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	2.3
logP	3.3472
PSA	62.16
MR	102.727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.04751
PM7_Total_Energy_ev	-4106.07953
PM7_Electronic_Energy_ev	-32476.30447
PM7_Dipole_Debye	3.45463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	342.15
PM7_COSMO_Volue_cubic_ang	393.29
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.710321516815374
OPENEYE_Name	(2~{S})-9,11-dimethoxy-2-methyl-3,4-dihydro-1~{H}-naphtho[2,1-f]isoquinoline-8,12-diol
SMILES	c1cc2c(c3c1cc(c(c3)OC)O)c(c(c4c2CCN(C4)C)O)OC
Canonical_SMILES	COc1c(O)c2CN(C)CCc2c2c1c1cc(OC)c(cc1cc2)O
InChI	1/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3
InChI_3D	1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,15,17,3,4,16,5,9,6,7,10,11,12,8,14,13,21,22,23,24,25/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;d4s5;d6s7;s6;d9;s3;s4d11;s8;s10d13;s9;s10;s15;;;;s16s17s18;s11;s14;s12s19;s13s20;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:2.6335,-.4996,0;3.5115,.0098,0;.8777,-.5071,0;.8755,1.5228,0;1.755,.0051,0;3.5013,1.0306,0;1.7541,1.0205,0;2.6265,1.5291,0;4.3646,1.54,0;4.3609,2.5455,0;;.0014,1.016,0;2.6175,2.5304,0;3.4803,3.0415,0;5.2358,1.0428,0;5.2235,3.0515,0;6.1038,1.5495,0;6.9569,3.0663,0;-.865,2.5158,0;1.7364,4.0216,0;6.0953,2.5587,0;-.8664,-.4993,0;3.4694,4.0414,0;-.8647,1.5158,0;1.7465,3.0216,0;2.6346,-.9996,0;3.946,-.2376,0;.8788,-1.0071,0;.874,2.0228,0;5.5591,.6613,0;4.9163,.6582,0;4.8992,3.4321,0;5.5417,3.4372,0;6.5956,1.6399,0;6.2776,1.0807,0;7.2107,2.6355,0;6.7031,3.4971,0;7.3877,3.3201,0;-.365,2.5159,0;-.8651,3.0158,0;-1.365,2.5157,0;2.2364,4.0266,0;1.2364,4.0165,0;1.7313,4.5216,0;-.8669,-.9993,0;3.8996,4.2962,0;
Duplicates	ChEBI178482_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p0.sdf