CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180832 (96614)

Formula C₂₄H₃₀O₅

MW 398.5

InChIKey OFSGQKZUVVKFEX-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.2813

PSA 76.74

MR 115.198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.40655

PM7_Total_Energy_ev -4829.73941

PM7_Electronic_Energy_ev -41225.5123

PM7_Dipole_Debye 5.82294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 425.56

PM7_COSMO_Volue_cubic_ang 507.93

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.1241483437349977

OPENEYE_Name 3-[(1~{R},2~{R},3~{S},5~{S})-1,3-dimethyl-5-(2-methylprop-1-enyl)-2-[(2-oxochromen-7-yl)oxymethyl]cyclopentyl]propanoic acid

SMILES c1cc(cc2c1ccc(=O)o2)OCC3C(CC(C3(C)CCC(=O)O)C=C(C)C)C

Canonical_SMILES OC(=O)CC[C@]1(C)[C@H](C=C(C)C)C[C@@H]([C@H]1COc1ccc2c(c1)oc(=O)cc2)C

InChI 1/C24H30O5/c1-15(2)11-18-12-16(3)20(24(18,4)10-9-22(25)26)14-28-19-7-5-17-6-8-23(27)29-21(17)13-19/h5-8,11,13,16,18,20H,9-10,12,14H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H30O5/c1-15(2)11-18-12-16(3)20(24(18,4)10-9-22(25)26)14-28-19-7-5-17-6-8-23(27)29-21(17)13-19/h5-8,11,13,16,18,20H,9-10,12,14H2,1-4H3,(H,25,26)/t16-,18+,20+,24+/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,7,2,8,22,24,10,13,3,23,11,15,4,14,6,16,5,12,9,17,26,28,25,29,27/E:(1,2)(25,26)/F:18,19,20,21,1,7,2,8,22,24,10,13,3,23,11,15,4,14,6,16,5,12,9,17,28,26,25,29,27/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;;s10s13;s13;s15;s14s16;s11;s11;s15;s17;s12;s16;s17s22;d9;d12;s5s9;s12;s6s23;s1;s2;s3;s7;s8;s10;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.9698,6.0898,0;-4.9636,5.9792,0;-2.9142,.8705,0;-2.1919,5.3541,0;-2.9326,4.6802,0;-1.3207,4.8598,0;-1.5242,3.8761,0;-2.5187,3.7699,0;-5.5563,6.7847,0;-5.3649,5.0633,0;.3469,4.3293,0;-4.1799,3.2195,0;-1.9369,1.0821,0;-1.5212,2.8761,0;-2.1485,2.0595,0;4.3446,1.5014,0;-3.2197,-.0817,0;2.6052,1.5109,0;-3.5862,1.6112,0;-1.5182,1.8762,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.7692,6.5478,0;-1.9007,5.7606,0;-2.5654,5.6865,0;-3.3639,4.4272,0;-1.1205,5.3179,0;-1.0267,3.826,0;-5.1536,7.081,0;-5.959,6.4884,0;-5.8526,7.1874,0;-5.8228,5.2639,0;-4.9069,4.8626,0;-5.5655,4.6053,0;.1953,3.8528,0;.4985,4.8057,0;.8234,4.1777,0;-4.3372,3.6941,0;-4.0227,2.7448,0;-4.6546,3.0622,0;-1.4482,1.1879,0;-1.8311,.5935,0;-2.0212,2.8747,0;-1.0212,2.8776,0;-2.6371,1.9537,0;-1.6598,2.1653,0;-4.0748,1.5054,0;

Duplicates ChEBI180832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.sdf

Formula	C₂₄H₃₀O₅
MW	398.5
InChIKey	OFSGQKZUVVKFEX-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.2813
PSA	76.74
MR	115.198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.40655
PM7_Total_Energy_ev	-4829.73941
PM7_Electronic_Energy_ev	-41225.5123
PM7_Dipole_Debye	5.82294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	425.56
PM7_COSMO_Volue_cubic_ang	507.93
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.1241483437349977
OPENEYE_Name	3-[(1~{R},2~{R},3~{S},5~{S})-1,3-dimethyl-5-(2-methylprop-1-enyl)-2-[(2-oxochromen-7-yl)oxymethyl]cyclopentyl]propanoic acid
SMILES	c1cc(cc2c1ccc(=O)o2)OCC3C(CC(C3(C)CCC(=O)O)C=C(C)C)C
Canonical_SMILES	OC(=O)CC[C@]1(C)[C@H](C=C(C)C)C[C@@H]([C@H]1COc1ccc2c(c1)oc(=O)cc2)C
InChI	1/C24H30O5/c1-15(2)11-18-12-16(3)20(24(18,4)10-9-22(25)26)14-28-19-7-5-17-6-8-23(27)29-21(17)13-19/h5-8,11,13,16,18,20H,9-10,12,14H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H30O5/c1-15(2)11-18-12-16(3)20(24(18,4)10-9-22(25)26)14-28-19-7-5-17-6-8-23(27)29-21(17)13-19/h5-8,11,13,16,18,20H,9-10,12,14H2,1-4H3,(H,25,26)/t16-,18+,20+,24+/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,7,2,8,22,24,10,13,3,23,11,15,4,14,6,16,5,12,9,17,26,28,25,29,27/E:(1,2)(25,26)/F:18,19,20,21,1,7,2,8,22,24,10,13,3,23,11,15,4,14,6,16,5,12,9,17,28,26,25,29,27/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;;s10s13;s13;s15;s14s16;s11;s11;s15;s17;s12;s16;s17s22;d9;d12;s5s9;s12;s6s23;s1;s2;s3;s7;s8;s10;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.9698,6.0898,0;-4.9636,5.9792,0;-2.9142,.8705,0;-2.1919,5.3541,0;-2.9326,4.6802,0;-1.3207,4.8598,0;-1.5242,3.8761,0;-2.5187,3.7699,0;-5.5563,6.7847,0;-5.3649,5.0633,0;.3469,4.3293,0;-4.1799,3.2195,0;-1.9369,1.0821,0;-1.5212,2.8761,0;-2.1485,2.0595,0;4.3446,1.5014,0;-3.2197,-.0817,0;2.6052,1.5109,0;-3.5862,1.6112,0;-1.5182,1.8762,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.7692,6.5478,0;-1.9007,5.7606,0;-2.5654,5.6865,0;-3.3639,4.4272,0;-1.1205,5.3179,0;-1.0267,3.826,0;-5.1536,7.081,0;-5.959,6.4884,0;-5.8526,7.1874,0;-5.8228,5.2639,0;-4.9069,4.8626,0;-5.5655,4.6053,0;.1953,3.8528,0;.4985,4.8057,0;.8234,4.1777,0;-4.3372,3.6941,0;-4.0227,2.7448,0;-4.6546,3.0622,0;-1.4482,1.1879,0;-1.8311,.5935,0;-2.0212,2.8747,0;-1.0212,2.8776,0;-2.6371,1.9537,0;-1.6598,2.1653,0;-4.0748,1.5054,0;
Duplicates	ChEBI180832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180832.sdf