CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6011_s0_p7 (2628)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey OTHGANFGYSWHJH-NVDIKCOKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.79

PSA 75.11

MR 101.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.55074

PM7_Total_Energy_ev -4078.84879

PM7_Electronic_Energy_ev -31384.2649

PM7_Dipole_Debye 9.00594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 344.87

PM7_COSMO_Volue_cubic_ang 394.16

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.225079389312977

OPENEYE_Name 7-hydroxy-6-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-4-oxo-2-phenyl-chromen-5-olate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3[O-])C4CCC[NH+]4C)O

Canonical_SMILES Oc1cc2oc(cc(=O)c2c(c1[C@@H]1CCC[N@H+]1C)O)c1ccccc1

InChI 1/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/f/h24h,21H

InChI_3D 1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:20,1,2,3,16,4,5,17,18,13,6,7,19,11,15,14,10,9,8,12,21,24,22,25,23/E:(3,4)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s16;s16;s9s17;;s18s19s20;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s24;s21;/rC:8.5027,-3.2349,0;7.6922,-3.8206,0;8.4066,-2.2395,0;6.7761,-3.4067,0;7.4906,-1.8256,0;4.6462,.4193,0;6.6707,-2.4071,0;3.9257,-1.1712,0;2.9108,.2372,0;4.743,-.5831,0;3.7263,.8258,0;3.0151,-.7579,0;4.9421,-2.5836,0;5.7594,-1.9953,0;4.0258,-2.1677,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;3.2133,-2.7506,0;5.6605,-.9911,0;3.6219,1.8203,0;2.2039,-1.3427,0;8.9584,-3.4408,0;7.7424,-4.3181,0;8.8131,-1.9485,0;6.3709,-3.6996,0;7.4425,-1.3279,0;5.0516,.712,0;4.9914,-3.0811,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;3.1652,2.0238,0;.835,1.9145,0;

Duplicates ChEBI6011_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	OTHGANFGYSWHJH-NVDIKCOKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.79
PSA	75.11
MR	101.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.55074
PM7_Total_Energy_ev	-4078.84879
PM7_Electronic_Energy_ev	-31384.2649
PM7_Dipole_Debye	9.00594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	344.87
PM7_COSMO_Volue_cubic_ang	394.16
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.225079389312977
OPENEYE_Name	7-hydroxy-6-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-4-oxo-2-phenyl-chromen-5-olate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3[O-])C4CCC[NH+]4C)O
Canonical_SMILES	Oc1cc2oc(cc(=O)c2c(c1[C@@H]1CCC[N@H+]1C)O)c1ccccc1
InChI	1/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/f/h24h,21H
InChI_3D	1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:20,1,2,3,16,4,5,17,18,13,6,7,19,11,15,14,10,9,8,12,21,24,22,25,23/E:(3,4)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s16;s16;s9s17;;s18s19s20;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s24;s21;/rC:8.5027,-3.2349,0;7.6922,-3.8206,0;8.4066,-2.2395,0;6.7761,-3.4067,0;7.4906,-1.8256,0;4.6462,.4193,0;6.6707,-2.4071,0;3.9257,-1.1712,0;2.9108,.2372,0;4.743,-.5831,0;3.7263,.8258,0;3.0151,-.7579,0;4.9421,-2.5836,0;5.7594,-1.9953,0;4.0258,-2.1677,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;3.2133,-2.7506,0;5.6605,-.9911,0;3.6219,1.8203,0;2.2039,-1.3427,0;8.9584,-3.4408,0;7.7424,-4.3181,0;8.8131,-1.9485,0;6.3709,-3.6996,0;7.4425,-1.3279,0;5.0516,.712,0;4.9914,-3.0811,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;3.1652,2.0238,0;.835,1.9145,0;
Duplicates	ChEBI6011_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p7.sdf