CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51033_s0_t0 (14588)

Formula C₂₃H₃₁NO₆

MW 417.5

InChIKey UQFNCSLGZUJVQP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 5.3651

PSA 105.84

MR 117.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.78621

PM7_Total_Energy_ev -5201.48557

PM7_Electronic_Energy_ev -43453.84416

PM7_Dipole_Debye 4.86154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 460.47

PM7_COSMO_Volue_cubic_ang 534.82

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.8890680947516283

OPENEYE_Name methyl ~{N}-[(~{E},5~{R})-5-[5-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]hex-1-enyl]carbamate

SMILES c1c(c(c(=O)oc1C(C)CCC=CNC(=O)OC)C(=O)C(=CC=C(C)CCC)C)O

Canonical_SMILES CCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)[C@@H](CC/C=C/NC(=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/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/f/h24H

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/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/t16-/m1/s1

AuxInfo 1/1/N:16,15,17,14,18,21,19,8,20,22,7,6,9,1,12,23,11,3,4,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;w8;s2;w6s10;w7;;s11;s12;;;;s8;s12;s16s20;s19;s4s17s22;s9s13;d5;d10;d13;s4s5;s3;s13s18;s1;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-3.2273,-.6023,0;-2.7248,-1.4669,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-2.7197,-3.1989,0;3.25,1.119,0;5.8444,-1.3847,0;4.9733,-4.8835,0;-1.2376,2.8676,0;-2.7146,-4.931,0;-2.7299,.2651,0;4.9762,-2.8835,0;4.9748,-3.8835,0;-2.2324,1.1326,0;-1.735,2.0001,0;-3.2222,-2.3344,0;1.735,2.0001,0;2.3803,-1.3797,0;-1.7197,-3.196,0;0,2.0104,0;0,-1,0;-3.2171,-4.0664,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-3.7273,-.6038,0;-2.2248,-1.4654,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4733,-4.8842,0;4.4733,-4.8827,0;4.9726,-5.3835,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-3.1468,-5.1823,0;-2.2823,-4.6797,0;-2.4633,-5.3633,0;-2.2961,.0164,0;-3.1636,.5139,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4748,-3.8827,0;5.4748,-3.8842,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;-3.7222,-2.3359,0;.433,-1.25,0;

Duplicates ChEBI51033_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.sdf

Formula	C₂₃H₃₁NO₆
MW	417.5
InChIKey	UQFNCSLGZUJVQP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	5.3651
PSA	105.84
MR	117.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.78621
PM7_Total_Energy_ev	-5201.48557
PM7_Electronic_Energy_ev	-43453.84416
PM7_Dipole_Debye	4.86154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	460.47
PM7_COSMO_Volue_cubic_ang	534.82
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.8890680947516283
OPENEYE_Name	methyl ~{N}-[(~{E},5~{R})-5-[5-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]hex-1-enyl]carbamate
SMILES	c1c(c(c(=O)oc1C(C)CCC=CNC(=O)OC)C(=O)C(=CC=C(C)CCC)C)O
Canonical_SMILES	CCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)[C@@H](CC/C=C/NC(=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/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/f/h24H
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/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/t16-/m1/s1
AuxInfo	1/1/N:16,15,17,14,18,21,19,8,20,22,7,6,9,1,12,23,11,3,4,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;w8;s2;w6s10;w7;;s11;s12;;;;s8;s12;s16s20;s19;s4s17s22;s9s13;d5;d10;d13;s4s5;s3;s13s18;s1;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-3.2273,-.6023,0;-2.7248,-1.4669,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-2.7197,-3.1989,0;3.25,1.119,0;5.8444,-1.3847,0;4.9733,-4.8835,0;-1.2376,2.8676,0;-2.7146,-4.931,0;-2.7299,.2651,0;4.9762,-2.8835,0;4.9748,-3.8835,0;-2.2324,1.1326,0;-1.735,2.0001,0;-3.2222,-2.3344,0;1.735,2.0001,0;2.3803,-1.3797,0;-1.7197,-3.196,0;0,2.0104,0;0,-1,0;-3.2171,-4.0664,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-3.7273,-.6038,0;-2.2248,-1.4654,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4733,-4.8842,0;4.4733,-4.8827,0;4.9726,-5.3835,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-3.1468,-5.1823,0;-2.2823,-4.6797,0;-2.4633,-5.3633,0;-2.2961,.0164,0;-3.1636,.5139,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4748,-3.8827,0;5.4748,-3.8842,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;-3.7222,-2.3359,0;.433,-1.25,0;
Duplicates	ChEBI51033_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t0.sdf