CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178482_p7 (94620)

Formula C₂₀H₂₂NO₄

MW 340.4

InChIKey QOWFEPGZJDCIKG-TVWMUMGZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.5614

PSA 63.36

MR 103.69

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.82606

PM7_Total_Energy_ev -4113.46314

PM7_Electronic_Energy_ev -32893.73856

PM7_Dipole_Debye 17.15034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 344.63

PM7_COSMO_Volue_cubic_ang 397.38

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 7.527293706293706

OPENEYE_Name (2~{S})-9,11-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphtho[2,1-f]isoquinolin-2-ium-8,12-diol

SMILES c1cc2c(c3c1cc(c(c3)OC)O)c(c(c4c2CC[NH+](C4)C)O)OC

Canonical_SMILES COc1c(O)c2C[N@@H+](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/p+1/fC20H22NO4/h21H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.6792,4.2084,0;-.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;6.2079,4.3752,0;6.846,4.6798,0;7.1506,4.0416,0;-.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;6.5884,2.4761,0;

Duplicates ChEBI178482_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.sdf

Formula	C₂₀H₂₂NO₄
MW	340.4
InChIKey	QOWFEPGZJDCIKG-TVWMUMGZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.5614
PSA	63.36
MR	103.69
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.82606
PM7_Total_Energy_ev	-4113.46314
PM7_Electronic_Energy_ev	-32893.73856
PM7_Dipole_Debye	17.15034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	344.63
PM7_COSMO_Volue_cubic_ang	397.38
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	7.527293706293706
OPENEYE_Name	(2~{S})-9,11-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphtho[2,1-f]isoquinolin-2-ium-8,12-diol
SMILES	c1cc2c(c3c1cc(c(c3)OC)O)c(c(c4c2CC[NH+](C4)C)O)OC
Canonical_SMILES	COc1c(O)c2C[N@@H+](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/p+1/fC20H22NO4/h21H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.6792,4.2084,0;-.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;6.2079,4.3752,0;6.846,4.6798,0;7.1506,4.0416,0;-.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;6.5884,2.4761,0;
Duplicates	ChEBI178482_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178482_p7.sdf