CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6461_s0 (2847)

Formula C₂₀H₁₇NO₇

MW 383.36

InChIKey YDCRQLJCXBNURP-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 2.8083

PSA 140.23

MR 105.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.19562

PM7_Total_Energy_ev -4939.23383

PM7_Electronic_Energy_ev -39341.12228

PM7_Dipole_Debye 4.00904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 347.56

PM7_COSMO_Volue_cubic_ang 418.69

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.3696211570353363

OPENEYE_Name (3~{R},5~{R})-3-methyl-5-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]pyrrolidin-2-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4CC(C(=O)N4)C)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c([C@H]3C[C@H](C(=O)N3)C)c(O)cc(c2c(=O)c1O)O

InChI 1/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/f/h21H

InChI_3D 1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/t8-,11-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,17,5,19,6,10,18,12,11,8,7,14,15,13,9,16,21,25,27,26,22,28,23,24/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;;s8s17;s16s17;s19;s16s18;d14;d16;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s25;s26;s27;s28;/rC:2.4283,3.8134,0;4.1546,3.9871,0;2.3277,4.8135,0;4.054,4.9872,0;2.9362,-1.1736,0;3.3413,3.4052,0;3.6467,.4104,0;1.9093,.2372,0;2.7283,.8231,0;3.14,5.4055,0;3.7452,-.5848,0;2.0183,-.7626,0;3.4414,2.4102,0;4.459,.9962,0;4.36,1.9975,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5007,1.5426,0;5.3706,.585,0;-2.2592,1.2604,0;2.6218,1.8216,0;3.0399,6.4005,0;4.6577,-.9939,0;1.2098,-1.3511,0;5.1718,2.5815,0;2.023,3.5207,0;4.6102,3.781,0;1.8712,5.0175,0;4.4606,5.2781,0;2.9881,-1.6709,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.5015,2.0426,0;2.584,6.6059,0;5.063,-.7011,0;1.2625,-1.8484,0;5.6276,2.3759,0;

Duplicates ChEBI6461_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.sdf

Formula	C₂₀H₁₇NO₇
MW	383.36
InChIKey	YDCRQLJCXBNURP-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	2.8083
PSA	140.23
MR	105.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.19562
PM7_Total_Energy_ev	-4939.23383
PM7_Electronic_Energy_ev	-39341.12228
PM7_Dipole_Debye	4.00904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	347.56
PM7_COSMO_Volue_cubic_ang	418.69
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.3696211570353363
OPENEYE_Name	(3~{R},5~{R})-3-methyl-5-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]pyrrolidin-2-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4CC(C(=O)N4)C)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c([C@H]3C[C@H](C(=O)N3)C)c(O)cc(c2c(=O)c1O)O
InChI	1/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/f/h21H
InChI_3D	1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/t8-,11-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,17,5,19,6,10,18,12,11,8,7,14,15,13,9,16,21,25,27,26,22,28,23,24/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;;s8s17;s16s17;s19;s16s18;d14;d16;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s25;s26;s27;s28;/rC:2.4283,3.8134,0;4.1546,3.9871,0;2.3277,4.8135,0;4.054,4.9872,0;2.9362,-1.1736,0;3.3413,3.4052,0;3.6467,.4104,0;1.9093,.2372,0;2.7283,.8231,0;3.14,5.4055,0;3.7452,-.5848,0;2.0183,-.7626,0;3.4414,2.4102,0;4.459,.9962,0;4.36,1.9975,0;-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5007,1.5426,0;5.3706,.585,0;-2.2592,1.2604,0;2.6218,1.8216,0;3.0399,6.4005,0;4.6577,-.9939,0;1.2098,-1.3511,0;5.1718,2.5815,0;2.023,3.5207,0;4.6102,3.781,0;1.8712,5.0175,0;4.4606,5.2781,0;2.9881,-1.6709,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.5015,2.0426,0;2.584,6.6059,0;5.063,-.7011,0;1.2625,-1.8484,0;5.6276,2.3759,0;
Duplicates	ChEBI6461_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6461_s0.sdf