CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00688_p0 (758)

Formula C₂₃H₃₁NO₇

MW 433.5

InChIKey RTGDFNSFWBGLEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

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 0.9

logP 2.4619

PSA 94.53

MR 118.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.86544

PM7_Total_Energy_ev -5496.26662

PM7_Electronic_Energy_ev -51808.50973

PM7_Dipole_Debye 7.27195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 388.48

PM7_COSMO_Volue_cubic_ang 539.01

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.9884894331178518

OPENEYE_Name 2-morpholinoethyl (~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4-methyl-hex-4-enoate

SMILES c12c(c(c(c(c1O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C(/CCC(=O)OCCN2CCOCC2)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

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/b15-4+

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-8.384,-3.3583,0;-8.8888,-4.2298,0;-8.3923,-5.1043,0;-6.8825,-4.2296,0;-7.384,-3.3637,0;-7.3866,-5.0999,0;-9.0568,-2.6089,0;-4.1325,-4.2296,0;-3.6325,-3.3635,0;-.6325,-3.3635,0;-9.8735,-4.0189,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.8935,-5.9697,0;-4.1325,-2.4975,0;-5.8853,-5.9637,0;-5.1325,-4.2296,0;-2.6325,-3.3635,0;-1.6325,-3.3635,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-8.8475,-1.631,0;-.1325,-4.2296,0;-9.9775,-3.0172,0;.8675,1.5129,0;-6.8823,-2.4986,0;-6.8853,-5.9652,0;-.1325,-2.4975,0;-3.8825,-4.6626,0;-9.9265,-4.516,0;-10.3735,-4.0182,0;-.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;-8.4608,-6.2203,0;-9.3262,-5.7191,0;-9.1441,-6.4023,0;-4.5655,-2.7475,0;-3.6995,-2.2475,0;-4.3825,-2.0645,0;-5.8861,-5.4637,0;-5.8846,-6.4637,0;-5.3853,-5.9629,0;-5.1325,-4.7296,0;-5.1325,-3.7296,0;-2.6325,-2.8635,0;-2.6325,-3.8635,0;-1.6325,-2.8635,0;-1.6325,-3.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-2.9975,0;1.3675,-2.4975,0;-7.1315,-2.0651,0;

Duplicates DB00688_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.sdf

Formula	C₂₃H₃₁NO₇
MW	433.5
InChIKey	RTGDFNSFWBGLEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
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	0.9
logP	2.4619
PSA	94.53
MR	118.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.86544
PM7_Total_Energy_ev	-5496.26662
PM7_Electronic_Energy_ev	-51808.50973
PM7_Dipole_Debye	7.27195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	388.48
PM7_COSMO_Volue_cubic_ang	539.01
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.9884894331178518
OPENEYE_Name	2-morpholinoethyl (~{E})-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)-4-methyl-hex-4-enoate
SMILES	c12c(c(c(c(c1O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C(/CCC(=O)OCCN2CCOCC2)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
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/b15-4+
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-8.384,-3.3583,0;-8.8888,-4.2298,0;-8.3923,-5.1043,0;-6.8825,-4.2296,0;-7.384,-3.3637,0;-7.3866,-5.0999,0;-9.0568,-2.6089,0;-4.1325,-4.2296,0;-3.6325,-3.3635,0;-.6325,-3.3635,0;-9.8735,-4.0189,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.8935,-5.9697,0;-4.1325,-2.4975,0;-5.8853,-5.9637,0;-5.1325,-4.2296,0;-2.6325,-3.3635,0;-1.6325,-3.3635,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-8.8475,-1.631,0;-.1325,-4.2296,0;-9.9775,-3.0172,0;.8675,1.5129,0;-6.8823,-2.4986,0;-6.8853,-5.9652,0;-.1325,-2.4975,0;-3.8825,-4.6626,0;-9.9265,-4.516,0;-10.3735,-4.0182,0;-.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;-8.4608,-6.2203,0;-9.3262,-5.7191,0;-9.1441,-6.4023,0;-4.5655,-2.7475,0;-3.6995,-2.2475,0;-4.3825,-2.0645,0;-5.8861,-5.4637,0;-5.8846,-6.4637,0;-5.3853,-5.9629,0;-5.1325,-4.7296,0;-5.1325,-3.7296,0;-2.6325,-2.8635,0;-2.6325,-3.8635,0;-1.6325,-2.8635,0;-1.6325,-3.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-2.9975,0;1.3675,-2.4975,0;-7.1315,-2.0651,0;
Duplicates	DB00688_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00688_p0.sdf