CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08266_s0_t0 (7842)

Formula C₂₃H₃₁NO₆

MW 417.5

InChIKey LTDLIPXLSBMTFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.5178

PSA 99.1

MR 116.183

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.8909

PM7_Total_Energy_ev -5200.80912

PM7_Electronic_Energy_ev -46141.61855

PM7_Dipole_Debye 2.0249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 434.7

PM7_COSMO_Volue_cubic_ang 533.59

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.8249923745291046

OPENEYE_Name methyl (~{N}~{E})-~{N}-[(5~{R})-5-[(5~{R})-5-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate

SMILES C1=C(OC(=O)C(C1=O)C(=O)C(=CC=C(C)CCC)C)C(C)CCCC=NC(=O)OC

Canonical_SMILES CCC/C(=C/C=C(/C(=O)[C@@H]1C(=O)OC(=CC1=O)[C@@H](CCC/C=N/C(=O)OC)C)C)/C

InChI 1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3

InChI_3D 1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20-/m1/s1

AuxInfo 1/0/N:15,14,16,13,17,20,21,18,19,22,6,5,7,1,9,23,8,3,2,12,10,4,11,24,25,27,26,28,30,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;w5;w6;s8;;s3s4s10;s8;s9;;;;s7;s9;s15s19;s18;s21;s2s16s22;w7s11;d3;d4;d10;d11;s2s4;s11s17;s1;s5;s6;s7;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;2.8903,-.9063,0;3.5324,-1.673,0;-3.7248,-1.4698,0;3.2333,.0331,0;3.1894,-2.6123,0;2.5912,.7997,0;-3.7197,-3.2019,0;.8675,.4975,0;4.2182,.2057,0;3.8315,-3.379,0;.2345,-3.1304,0;-1.2376,2.8676,0;-3.7145,-4.9339,0;-3.2273,-.6023,0;2.2045,-2.785,0;1.2195,-2.9577,0;-2.7299,.2651,0;-2.2324,1.1326,0;-1.735,2.0001,0;-3.2222,-2.3344,0;0,-1,0;1.735,2.0001,0;2.9341,1.7391,0;-4.7197,-3.2048,0;0,2.0104,0;-3.2171,-4.0664,0;-1.3001,.2469,0;2.3978,-.9927,0;4.0249,-1.5866,0;-4.2248,-1.4713,0;1.0376,.0273,0;4.1319,.6982,0;4.3046,-.2867,0;4.7107,.2921,0;4.2148,-3.058,0;3.4482,-3.7,0;4.1525,-3.7623,0;.3209,-3.6229,0;.1482,-2.6379,0;-.258,-3.2168,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-3.2808,-5.1827,0;-4.1483,-4.6852,0;-3.9633,-5.3677,0;-3.6611,-.3536,0;-2.7936,-.8511,0;2.2908,-3.2775,0;2.1181,-2.2925,0;1.1331,-2.4652,0;1.3058,-3.4502,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;

Duplicates DB08266_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.sdf

Formula	C₂₃H₃₁NO₆
MW	417.5
InChIKey	LTDLIPXLSBMTFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.5178
PSA	99.1
MR	116.183
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.8909
PM7_Total_Energy_ev	-5200.80912
PM7_Electronic_Energy_ev	-46141.61855
PM7_Dipole_Debye	2.0249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	434.7
PM7_COSMO_Volue_cubic_ang	533.59
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.8249923745291046
OPENEYE_Name	methyl (~{N}~{E})-~{N}-[(5~{R})-5-[(5~{R})-5-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate
SMILES	C1=C(OC(=O)C(C1=O)C(=O)C(=CC=C(C)CCC)C)C(C)CCCC=NC(=O)OC
Canonical_SMILES	CCC/C(=C/C=C(/C(=O)[C@@H]1C(=O)OC(=CC1=O)[C@@H](CCC/C=N/C(=O)OC)C)C)/C
InChI	1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3
InChI_3D	1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20-/m1/s1
AuxInfo	1/0/N:15,14,16,13,17,20,21,18,19,22,6,5,7,1,9,23,8,3,2,12,10,4,11,24,25,27,26,28,30,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;w5;w6;s8;;s3s4s10;s8;s9;;;;s7;s9;s15s19;s18;s21;s2s16s22;w7s11;d3;d4;d10;d11;s2s4;s11s17;s1;s5;s6;s7;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;2.8903,-.9063,0;3.5324,-1.673,0;-3.7248,-1.4698,0;3.2333,.0331,0;3.1894,-2.6123,0;2.5912,.7997,0;-3.7197,-3.2019,0;.8675,.4975,0;4.2182,.2057,0;3.8315,-3.379,0;.2345,-3.1304,0;-1.2376,2.8676,0;-3.7145,-4.9339,0;-3.2273,-.6023,0;2.2045,-2.785,0;1.2195,-2.9577,0;-2.7299,.2651,0;-2.2324,1.1326,0;-1.735,2.0001,0;-3.2222,-2.3344,0;0,-1,0;1.735,2.0001,0;2.9341,1.7391,0;-4.7197,-3.2048,0;0,2.0104,0;-3.2171,-4.0664,0;-1.3001,.2469,0;2.3978,-.9927,0;4.0249,-1.5866,0;-4.2248,-1.4713,0;1.0376,.0273,0;4.1319,.6982,0;4.3046,-.2867,0;4.7107,.2921,0;4.2148,-3.058,0;3.4482,-3.7,0;4.1525,-3.7623,0;.3209,-3.6229,0;.1482,-2.6379,0;-.258,-3.2168,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-3.2808,-5.1827,0;-4.1483,-4.6852,0;-3.9633,-5.3677,0;-3.6611,-.3536,0;-2.7936,-.8511,0;2.2908,-3.2775,0;2.1181,-2.2925,0;1.1331,-2.4652,0;1.3058,-3.4502,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;
Duplicates	DB08266_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t0.sdf