CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196252_t1 (2539018)

Formula C₂₉H₄₀NO₇

MW 514.64

InChIKey IQHXONFQRMDSAN-IAFKIHHXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 5.7324

PSA 115.93

MR 142.83

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.16825

PM7_Total_Energy_ev -6356.37567

PM7_Electronic_Energy_ev -68798.33947

PM7_Dipole_Debye 6.93701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.028

PM7_LUMO_Energy_ev 1.894

PM7_COSMO_Area_square_ang 452.67

PM7_COSMO_Volue_cubic_ang 680.15

PM7_Electron_Affinity_ev -1.894

PM7_Ionization_Energy_ev 5.028

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -1.567

PM7_Electronigativity_ev 1.567

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 0.3547369257440046

OPENEYE_Name (~{E},2~{S})-6-[(2~{R})-2-[(2~{R})-6-[2-[(2~{S},3~{R})-3-methoxy-2-methyl-butyl]oxazol-4-yl]-2-methyl-4-methylene-6-oxo-hexyl]-4-oxo-2,3-dihydropyran-6-yl]-2-methyl-hex-5-enoate

SMILES c1c(nc(o1)CC(C)C(C)OC)C(=O)CC(=C)CC(C)CC2CC(=O)C=C(O2)C=CCCC(C(=O)[O-])C

Canonical_SMILES CO[C@@H]([C@H](Cc1occ(n1)C(=O)CC(=C)C[C@H](C[C@@H]1CC(=O)C=C(O1)/C=C/CC[C@@H](C(=O)O)C)C)C)C

InChI 1/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,15,17-18,20-22,25H,2,7,9,11-14,16H2,1,3-6H3,(H,33,34)/p-1/fC29H40NO7/q-1

InChI_3D 1S/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,15,17-18,20-22,25H,2,7,9,11-14,16H2,1,3-6H3,(H,33,34)/b10-8+/t18-,20+,21+,22-,25-/m1/s1

AuxInfo 1/1/N:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,32,35,37,33,34/E:(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s3;s5;w9;d7;s8;;s6;s14;s12;;;;;s10;s11;s11;s15;s21;s2s22;s12s17;s13s18s25;s19s23s24;s2d3;d6;d13;s1s3;s5s15;s13;d26;s20s27;s1;s4;s7;s7;s8;s8;s9;s10;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:-.3065,.9519,0;;1.3131,.9519,0;6.3443,-4.5758,0;5.3696,-4.8215,0;6.6147,-3.613,0;-.3667,-3.4446,0;2.2646,1.2597,0;4.8966,-6.5064,0;5.5953,-7.2219,0;.2222,-2.6364,0;3.216,1.5674,0;8.7494,-7.4489,0;5.9202,-2.8935,0;4.9455,-3.1392,0;2.9083,2.5189,0;3.8315,-.3355,0;9.471,-6.2326,0;2.1051,-3.8425,0;5.4267,1.2315,0;6.5642,-6.9746,0;-.1833,-1.7223,0;1.2166,-2.7423,0;3.2053,-2.954,0;7.5331,-6.7273,0;-.5889,-.8082,0;3.5238,.6159,0;8.5021,-6.4799,0;2.211,-2.8481,0;1.0014,0,0;7.5843,-3.3686,0;9.7122,-7.7192,0;.5007,1.5426,0;4.6653,-4.1045,0;8.0339,-8.1475,0;-1.5832,-.7024,0;4.4753,.9237,0;-.7821,1.1062,0;6.6931,-4.9341,0;-.1639,-3.9017,0;-.8639,-3.3917,0;2.1107,1.7354,0;2.4184,.7839,0;4.4122,-6.6301,0;5.4601,-7.7033,0;3.6918,1.7213,0;5.7161,-2.437,0;6.3345,-2.6136,0;4.9103,-2.6404,0;2.4325,2.365,0;3.384,2.6728,0;2.7544,2.9946,0;4.3073,-.1816,0;3.3558,-.4894,0;3.9854,-.8113,0;9.5947,-6.7171,0;9.3474,-5.7482,0;9.9555,-6.109,0;2.6023,-3.8954,0;1.6079,-3.7896,0;2.0522,-4.3397,0;5.2728,1.7072,0;5.5806,.7557,0;5.9025,1.3853,0;6.6879,-7.459,0;6.4405,-6.4901,0;-.6404,-1.9251,0;.2737,-1.5196,0;1.2695,-2.2451,0;1.1636,-3.2394,0;3.1524,-3.4511,0;3.2583,-2.4568,0;7.6568,-7.2117,0;7.4095,-6.2428,0;3.0481,.4621,0;8.3784,-5.9955,0;2.2639,-2.3509,0;

Duplicates CHEMBL5196252_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.sdf

Formula	C₂₉H₄₀NO₇
MW	514.64
InChIKey	IQHXONFQRMDSAN-IAFKIHHXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	5.7324
PSA	115.93
MR	142.83
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.16825
PM7_Total_Energy_ev	-6356.37567
PM7_Electronic_Energy_ev	-68798.33947
PM7_Dipole_Debye	6.93701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.028
PM7_LUMO_Energy_ev	1.894
PM7_COSMO_Area_square_ang	452.67
PM7_COSMO_Volue_cubic_ang	680.15
PM7_Electron_Affinity_ev	-1.894
PM7_Ionization_Energy_ev	5.028
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-1.567
PM7_Electronigativity_ev	1.567
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	0.3547369257440046
OPENEYE_Name	(~{E},2~{S})-6-[(2~{R})-2-[(2~{R})-6-[2-[(2~{S},3~{R})-3-methoxy-2-methyl-butyl]oxazol-4-yl]-2-methyl-4-methylene-6-oxo-hexyl]-4-oxo-2,3-dihydropyran-6-yl]-2-methyl-hex-5-enoate
SMILES	c1c(nc(o1)CC(C)C(C)OC)C(=O)CC(=C)CC(C)CC2CC(=O)C=C(O2)C=CCCC(C(=O)[O-])C
Canonical_SMILES	CO[C@@H]([C@H](Cc1occ(n1)C(=O)CC(=C)C[C@H](C[C@@H]1CC(=O)C=C(O1)/C=C/CC[C@@H](C(=O)O)C)C)C)C
InChI	1/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,15,17-18,20-22,25H,2,7,9,11-14,16H2,1,3-6H3,(H,33,34)/p-1/fC29H40NO7/q-1
InChI_3D	1S/C29H41NO7/c1-18(12-25-16-23(31)15-24(37-25)10-8-7-9-20(3)29(33)34)11-19(2)13-27(32)26-17-36-28(30-26)14-21(4)22(5)35-6/h8,10,15,17-18,20-22,25H,2,7,9,11-14,16H2,1,3-6H3,(H,33,34)/b10-8+/t18-,20+,21+,22-,25-/m1/s1
AuxInfo	1/1/N:19,7,18,16,17,20,21,10,25,9,23,24,22,8,4,14,1,29,11,28,12,27,6,5,15,2,26,3,13,30,31,36,32,35,37,33,34/E:(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s3;s5;w9;d7;s8;;s6;s14;s12;;;;;s10;s11;s11;s15;s21;s2s22;s12s17;s13s18s25;s19s23s24;s2d3;d6;d13;s1s3;s5s15;s13;d26;s20s27;s1;s4;s7;s7;s8;s8;s9;s10;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:-.3065,.9519,0;;1.3131,.9519,0;6.3443,-4.5758,0;5.3696,-4.8215,0;6.6147,-3.613,0;-.3667,-3.4446,0;2.2646,1.2597,0;4.8966,-6.5064,0;5.5953,-7.2219,0;.2222,-2.6364,0;3.216,1.5674,0;8.7494,-7.4489,0;5.9202,-2.8935,0;4.9455,-3.1392,0;2.9083,2.5189,0;3.8315,-.3355,0;9.471,-6.2326,0;2.1051,-3.8425,0;5.4267,1.2315,0;6.5642,-6.9746,0;-.1833,-1.7223,0;1.2166,-2.7423,0;3.2053,-2.954,0;7.5331,-6.7273,0;-.5889,-.8082,0;3.5238,.6159,0;8.5021,-6.4799,0;2.211,-2.8481,0;1.0014,0,0;7.5843,-3.3686,0;9.7122,-7.7192,0;.5007,1.5426,0;4.6653,-4.1045,0;8.0339,-8.1475,0;-1.5832,-.7024,0;4.4753,.9237,0;-.7821,1.1062,0;6.6931,-4.9341,0;-.1639,-3.9017,0;-.8639,-3.3917,0;2.1107,1.7354,0;2.4184,.7839,0;4.4122,-6.6301,0;5.4601,-7.7033,0;3.6918,1.7213,0;5.7161,-2.437,0;6.3345,-2.6136,0;4.9103,-2.6404,0;2.4325,2.365,0;3.384,2.6728,0;2.7544,2.9946,0;4.3073,-.1816,0;3.3558,-.4894,0;3.9854,-.8113,0;9.5947,-6.7171,0;9.3474,-5.7482,0;9.9555,-6.109,0;2.6023,-3.8954,0;1.6079,-3.7896,0;2.0522,-4.3397,0;5.2728,1.7072,0;5.5806,.7557,0;5.9025,1.3853,0;6.6879,-7.459,0;6.4405,-6.4901,0;-.6404,-1.9251,0;.2737,-1.5196,0;1.2695,-2.2451,0;1.1636,-3.2394,0;3.1524,-3.4511,0;3.2583,-2.4568,0;7.6568,-7.2117,0;7.4095,-6.2428,0;3.0481,.4621,0;8.3784,-5.9955,0;2.2639,-2.3509,0;
Duplicates	CHEMBL5196252_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196252_t1.sdf