CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181537_s0 (97059)

Formula C₂₄H₄₂O₇

MW 442.59

InChIKey DQOOFQPFNNGTHL-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.136

PSA 124.29

MR 119.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.85227

PM7_Total_Energy_ev -5584.31559

PM7_Electronic_Energy_ev -51774.59743

PM7_Dipole_Debye 3.36309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev 0.555

PM7_COSMO_Area_square_ang 456.02

PM7_COSMO_Volue_cubic_ang 568.47

PM7_Electron_Affinity_ev -0.555

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 10.588

PM7_Global_Hardness_ev 5.294

PM7_Global_Softness_ev 0.18889308651303363

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.3235

PM7_Electrophilicity_ev 2.121091896486589

OPENEYE_Name 4-[(3~{S})-5-[(1~{R},2~{R},4~{a}~{S},5~{S},6~{S},7~{S},8~{a}~{R})-5,6,7-trihydroxy-1,2,4~{a},5-tetramethyl-decalin-1-yl]-3-methyl-pentoxy]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)OCCC(C)CCC1(C2CC(C(C(C2(CCC1C)C)(C)O)O)O)C)O

Canonical_SMILES C[C@@H](CC[C@]1(C)[C@H](C)CC[C@]2([C@@H]1C[C@H](O)[C@@H]([C@@]2(C)O)O)C)CCOC(=O)CCC(=O)O

InChI 1/C24H42O7/c1-15(10-13-31-20(28)7-6-19(26)27)8-11-22(3)16(2)9-12-23(4)18(22)14-17(25)21(29)24(23,5)30/h15-18,21,25,29-30H,6-14H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H42O7/c1-15(10-13-31-20(28)7-6-19(26)27)8-11-22(3)16(2)9-12-23(4)18(22)14-17(25)21(29)24(23,5)30/h15-18,21,25,29-30H,6-14H2,1-5H3,(H,26,27)/t15-,16+,17-,18+,21-,22+,23-,24+/m0/s1

AuxInfo 1/1/N:17,13,15,14,16,18,19,21,3,22,20,4,23,5,24,7,8,6,1,2,9,11,10,12,28,25,27,26,29,30,31/E:(26,27)/F:17,13,15,14,16,18,19,21,3,22,20,4,23,5,24,7,8,6,1,2,9,11,10,12,28,27,25,26,29,30,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s8;s4s6;s6s7;s9s10;s7;s10;s11;s12;;s1;s2s18;s11;s20;;s22;s17s21s22;d1;d2;s1;s8;s9;s12;s2s23;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;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;s23;s24;s27;s28;s29;s30;/rC:-6.3787,-7.7984,0;-4.4521,-5.4988,0;0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;1.7371,0,0;;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7237,.3023,0;2.6037,.5089,0;1.9909,-1.8399,0;1.4712,2.8487,0;-.7739,-4.0145,0;-5.7365,-7.0319,0;-5.0943,-6.2654,0;-.256,-1.8392,0;-.8982,-2.6057,0;-2.1827,-4.1387,0;-2.8249,-4.9053,0;-1.5405,-3.3722,0;-6.036,-8.7378,0;-4.7948,-4.5594,0;-7.3637,-7.6255,0;5.1981,.3067,0;3.8156,1.9476,0;3.724,2.8547,0;-3.4671,-5.6718,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;1.3044,.2505,0;-.1701,-.4702,0;3.6455,-.4677,0;3.966,.9214,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;-1.095,-4.3977,0;-.4528,-3.6312,0;-.3907,-4.3356,0;-5.3533,-7.353,0;-6.1198,-6.7108,0;-5.4776,-5.9442,0;-4.711,-6.5865,0;-.6393,-1.5181,0;.1273,-2.1603,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-1.7994,-4.4599,0;-2.5659,-3.8176,0;-3.2082,-4.5841,0;-2.4416,-5.2264,0;-1.9237,-3.0511,0;-7.6848,-8.0087,0;5.5196,-.0762,0;4.308,2.0344,0;3.5523,3.3243,0;

Duplicates ChEBI181537_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.sdf

Formula	C₂₄H₄₂O₇
MW	442.59
InChIKey	DQOOFQPFNNGTHL-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.136
PSA	124.29
MR	119.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.85227
PM7_Total_Energy_ev	-5584.31559
PM7_Electronic_Energy_ev	-51774.59743
PM7_Dipole_Debye	3.36309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	0.555
PM7_COSMO_Area_square_ang	456.02
PM7_COSMO_Volue_cubic_ang	568.47
PM7_Electron_Affinity_ev	-0.555
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	10.588
PM7_Global_Hardness_ev	5.294
PM7_Global_Softness_ev	0.18889308651303363
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.3235
PM7_Electrophilicity_ev	2.121091896486589
OPENEYE_Name	4-[(3~{S})-5-[(1~{R},2~{R},4~{a}~{S},5~{S},6~{S},7~{S},8~{a}~{R})-5,6,7-trihydroxy-1,2,4~{a},5-tetramethyl-decalin-1-yl]-3-methyl-pentoxy]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)OCCC(C)CCC1(C2CC(C(C(C2(CCC1C)C)(C)O)O)O)C)O
Canonical_SMILES	C[C@@H](CC[C@]1(C)[C@H](C)CC[C@]2([C@@H]1C[C@H](O)[C@@H]([C@@]2(C)O)O)C)CCOC(=O)CCC(=O)O
InChI	1/C24H42O7/c1-15(10-13-31-20(28)7-6-19(26)27)8-11-22(3)16(2)9-12-23(4)18(22)14-17(25)21(29)24(23,5)30/h15-18,21,25,29-30H,6-14H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H42O7/c1-15(10-13-31-20(28)7-6-19(26)27)8-11-22(3)16(2)9-12-23(4)18(22)14-17(25)21(29)24(23,5)30/h15-18,21,25,29-30H,6-14H2,1-5H3,(H,26,27)/t15-,16+,17-,18+,21-,22+,23-,24+/m0/s1
AuxInfo	1/1/N:17,13,15,14,16,18,19,21,3,22,20,4,23,5,24,7,8,6,1,2,9,11,10,12,28,25,27,26,29,30,31/E:(26,27)/F:17,13,15,14,16,18,19,21,3,22,20,4,23,5,24,7,8,6,1,2,9,11,10,12,28,27,25,26,29,30,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s8;s4s6;s6s7;s9s10;s7;s10;s11;s12;;s1;s2s18;s11;s20;;s22;s17s21s22;d1;d2;s1;s8;s9;s12;s2s23;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;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;s23;s24;s27;s28;s29;s30;/rC:-6.3787,-7.7984,0;-4.4521,-5.4988,0;0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;1.7371,0,0;;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7237,.3023,0;2.6037,.5089,0;1.9909,-1.8399,0;1.4712,2.8487,0;-.7739,-4.0145,0;-5.7365,-7.0319,0;-5.0943,-6.2654,0;-.256,-1.8392,0;-.8982,-2.6057,0;-2.1827,-4.1387,0;-2.8249,-4.9053,0;-1.5405,-3.3722,0;-6.036,-8.7378,0;-4.7948,-4.5594,0;-7.3637,-7.6255,0;5.1981,.3067,0;3.8156,1.9476,0;3.724,2.8547,0;-3.4671,-5.6718,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;1.3044,.2505,0;-.1701,-.4702,0;3.6455,-.4677,0;3.966,.9214,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;-1.095,-4.3977,0;-.4528,-3.6312,0;-.3907,-4.3356,0;-5.3533,-7.353,0;-6.1198,-6.7108,0;-5.4776,-5.9442,0;-4.711,-6.5865,0;-.6393,-1.5181,0;.1273,-2.1603,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-1.7994,-4.4599,0;-2.5659,-3.8176,0;-3.2082,-4.5841,0;-2.4416,-5.2264,0;-1.9237,-3.0511,0;-7.6848,-8.0087,0;5.5196,-.0762,0;4.308,2.0344,0;3.5523,3.3243,0;
Duplicates	ChEBI181537_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181537_s0.sdf