CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00688_p7 (759)

Formula C₂₃H₃₁NO₇

MW 433.5

InChIKey RTGDFNSFWBGLEC-JIWIWTONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.6761

PSA 95.73

MR 119.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.75653

PM7_Total_Energy_ev -5494.98833

PM7_Electronic_Energy_ev -50202.27142

PM7_Dipole_Debye 12.13299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.945

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 418.5

PM7_COSMO_Volue_cubic_ang 527.59

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 6.945

PM7_Energy_Gap_ev 6.092

PM7_Global_Hardness_ev 3.046

PM7_Global_Softness_ev 0.3282994090610637

PM7_Chemical_Potential_ev -3.899

PM7_Electronigativity_ev 3.899

PM7_Back_Donation_Energy_ev -0.7615

PM7_Electrophilicity_ev 2.4954368023637556

OPENEYE_Name 6-methoxy-7-methyl-5-[(~{E})-3-methyl-6-(2-morpholin-4-ium-4-ylethoxy)-6-oxo-hex-2-enyl]-3-oxo-1~{H}-isobenzofuran-4-olate

SMILES c12c(c(c(c(c1[O-])CC=C(C)CCC(=O)OCC[NH+]3CCOCC3)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C(/CCC(=O)OCC[NH+]2CCOCC2)C)c(O)c2c(c1C)COC2=O

InChI 1/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/f/h26h,24H

InChI_3D 1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/p+1/b15-4+

AuxInfo 1/1/N:17,16,18,8,20,19,21,12,13,22,14,15,23,11,9,3,4,2,10,1,5,6,7,24,26,29,25,30,28,31,27/E:(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;;;s12;s13;s3;s9;;s4s8;s9;s10s20;;s22;s12s13s22;d7;d10;s7s11;s14s15;s5;s6s18;s10s23;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:7.5536,-1.7391,0;8.5454,-1.5638,0;9.1966,-2.3301,0;7.8571,-3.4484,0;7.2157,-2.6803,0;8.8476,-3.2733,0;7.0804,-.8501,0;7.1713,-5.3271,0;6.1863,-5.4998,0;4.2601,-3.1998,0;8.6849,-.5665,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.9199,-2.0255,0;5.8434,-6.4392,0;10.4737,-3.8697,0;7.5142,-4.3877,0;5.5442,-4.7331,0;4.9022,-3.9665,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.09,-.7114,0;4.6031,-2.2604,0;7.7797,-.1253,0;.8675,1.5129,0;6.2311,-2.8549,0;9.4885,-4.0409,0;3.2752,-3.3725,0;7.4923,-5.7104,0;9.1701,-.6872,0;8.8557,-.0966,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.0069,-2.5179,0;10.8329,-1.5331,0;11.4123,-1.9385,0;6.313,-6.6106,0;5.3737,-6.2677,0;5.6719,-6.9088,0;10.3881,-3.3771,0;10.5593,-4.3623,0;10.9663,-3.7841,0;7.9839,-4.5592,0;7.0445,-4.2163,0;5.1609,-5.0542,0;5.9276,-4.4121,0;5.2855,-3.6454,0;4.5189,-4.2875,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates DB00688_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.sdf

Formula	C₂₃H₃₁NO₇
MW	433.5
InChIKey	RTGDFNSFWBGLEC-JIWIWTONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.6761
PSA	95.73
MR	119.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.75653
PM7_Total_Energy_ev	-5494.98833
PM7_Electronic_Energy_ev	-50202.27142
PM7_Dipole_Debye	12.13299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.945
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	418.5
PM7_COSMO_Volue_cubic_ang	527.59
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	6.945
PM7_Energy_Gap_ev	6.092
PM7_Global_Hardness_ev	3.046
PM7_Global_Softness_ev	0.3282994090610637
PM7_Chemical_Potential_ev	-3.899
PM7_Electronigativity_ev	3.899
PM7_Back_Donation_Energy_ev	-0.7615
PM7_Electrophilicity_ev	2.4954368023637556
OPENEYE_Name	6-methoxy-7-methyl-5-[(~{E})-3-methyl-6-(2-morpholin-4-ium-4-ylethoxy)-6-oxo-hex-2-enyl]-3-oxo-1~{H}-isobenzofuran-4-olate
SMILES	c12c(c(c(c(c1[O-])CC=C(C)CCC(=O)OCC[NH+]3CCOCC3)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C(/CCC(=O)OCC[NH+]2CCOCC2)C)c(O)c2c(c1C)COC2=O
InChI	1/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/f/h26h,24H
InChI_3D	1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/p+1/b15-4+
AuxInfo	1/1/N:17,16,18,8,20,19,21,12,13,22,14,15,23,11,9,3,4,2,10,1,5,6,7,24,26,29,25,30,28,31,27/E:(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;;;s12;s13;s3;s9;;s4s8;s9;s10s20;;s22;s12s13s22;d7;d10;s7s11;s14s15;s5;s6s18;s10s23;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:7.5536,-1.7391,0;8.5454,-1.5638,0;9.1966,-2.3301,0;7.8571,-3.4484,0;7.2157,-2.6803,0;8.8476,-3.2733,0;7.0804,-.8501,0;7.1713,-5.3271,0;6.1863,-5.4998,0;4.2601,-3.1998,0;8.6849,-.5665,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.9199,-2.0255,0;5.8434,-6.4392,0;10.4737,-3.8697,0;7.5142,-4.3877,0;5.5442,-4.7331,0;4.9022,-3.9665,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.09,-.7114,0;4.6031,-2.2604,0;7.7797,-.1253,0;.8675,1.5129,0;6.2311,-2.8549,0;9.4885,-4.0409,0;3.2752,-3.3725,0;7.4923,-5.7104,0;9.1701,-.6872,0;8.8557,-.0966,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.0069,-2.5179,0;10.8329,-1.5331,0;11.4123,-1.9385,0;6.313,-6.6106,0;5.3737,-6.2677,0;5.6719,-6.9088,0;10.3881,-3.3771,0;10.5593,-4.3623,0;10.9663,-3.7841,0;7.9839,-4.5592,0;7.0445,-4.2163,0;5.1609,-5.0542,0;5.9276,-4.4121,0;5.2855,-3.6454,0;4.5189,-4.2875,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	DB00688_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p7.sdf