CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182121_s0 (97379)

Formula C₂₂H₃₆O₅

MW 380.52

InChIKey XFCLFWWTDWKJAH-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.3327

PSA 83.83

MR 106.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.57368

PM7_Total_Energy_ev -4666.70222

PM7_Electronic_Energy_ev -43158.09249

PM7_Dipole_Debye 3.34918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev 0.757

PM7_COSMO_Area_square_ang 389.18

PM7_COSMO_Volue_cubic_ang 496.68

PM7_Electron_Affinity_ev -0.757

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -4.1915

PM7_Electronigativity_ev 4.1915

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 1.7751512832171366

OPENEYE_Name (3~{S})-5-[(3~{S},4~{S},4~{a}~{R},8~{a}~{R})-4-acetoxy-3-hydroxy-2,5,5,8~{a}-tetramethyl-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pentanoic acid

SMILES C1(=C(C2(CCCC(C2C(C1O)OC(=O)C)(C)C)C)CCC(C)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@H](CCC1=C(C)[C@H](O)[C@H]([C@H]2[C@@]1(C)CCCC2(C)C)OC(=O)C)C

InChI 1/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/t13-,18-,19+,20+,22-/m0/s1

AuxInfo 1/1/N:18,13,14,16,17,15,5,21,19,7,6,20,22,1,3,2,4,8,10,9,12,11,23,24,25,26,27/E:(4,5)(24,25)/F:18,13,14,16,17,15,5,21,19,7,6,20,22,1,3,2,4,8,10,9,12,11,23,25,24,26,27/E:(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s1;;s8s9;s2s6s9;s7s9;s1;s3;s11;s12;s12;;s2;s4;s19;s18s20s21;d3;d4;s4;s8;s3s10;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-3.4748,-.0022,0;-2.6069,-.5,0;-3.3942,3.7901,0;-2.6085,-5.5,0;;-.871,-.5011,0;-.0013,1.0057,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-.8736,1.5102,0;-4.9891,-.8794,0;-4.0384,4.5549,0;-2.6032,.4988,0;-1.5193,2.2738,0;.2492,2.8525,0;-3.6079,-3.4997,0;-2.6072,-1.5,0;-2.6082,-4.5,0;-2.6075,-2.5,0;-2.6079,-3.5,0;-2.4097,3.9656,0;-1.7427,-6.0003,0;-3.4747,-5.9997,0;-4.4593,.828,0;-3.7344,2.8497,0;.4924,.087,0;.1707,-.4699,0;-.5498,-.8843,0;-1.1923,-.8842,0;.1697,1.4755,0;.4912,.9192,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.2848,1.8937,0;-4.7385,-1.312,0;-5.2397,-.4467,0;-5.4218,-1.13,0;-3.656,4.877,0;-4.4208,4.2327,0;-4.3605,4.9373,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-1.1375,2.5966,0;-1.8422,2.6556,0;-1.9011,1.9509,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-3.6077,-2.9997,0;-3.608,-3.9997,0;-4.1079,-3.4995,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.1082,-4.5002,0;-3.1082,-4.4998,0;-3.1075,-2.4998,0;-2.1075,-2.5002,0;-2.1079,-3.5002,0;-3.4749,-6.4997,0;-4.7814,1.2104,0;

Duplicates ChEBI182121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.sdf

Formula	C₂₂H₃₆O₅
MW	380.52
InChIKey	XFCLFWWTDWKJAH-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.3327
PSA	83.83
MR	106.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.57368
PM7_Total_Energy_ev	-4666.70222
PM7_Electronic_Energy_ev	-43158.09249
PM7_Dipole_Debye	3.34918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	0.757
PM7_COSMO_Area_square_ang	389.18
PM7_COSMO_Volue_cubic_ang	496.68
PM7_Electron_Affinity_ev	-0.757
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-4.1915
PM7_Electronigativity_ev	4.1915
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	1.7751512832171366
OPENEYE_Name	(3~{S})-5-[(3~{S},4~{S},4~{a}~{R},8~{a}~{R})-4-acetoxy-3-hydroxy-2,5,5,8~{a}-tetramethyl-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pentanoic acid
SMILES	C1(=C(C2(CCCC(C2C(C1O)OC(=O)C)(C)C)C)CCC(C)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@H](CCC1=C(C)[C@H](O)[C@H]([C@H]2[C@@]1(C)CCCC2(C)C)OC(=O)C)C
InChI	1/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)/t13-,18-,19+,20+,22-/m0/s1
AuxInfo	1/1/N:18,13,14,16,17,15,5,21,19,7,6,20,22,1,3,2,4,8,10,9,12,11,23,24,25,26,27/E:(4,5)(24,25)/F:18,13,14,16,17,15,5,21,19,7,6,20,22,1,3,2,4,8,10,9,12,11,23,25,24,26,27/E:(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s1;;s8s9;s2s6s9;s7s9;s1;s3;s11;s12;s12;;s2;s4;s19;s18s20s21;d3;d4;s4;s8;s3s10;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-3.4748,-.0022,0;-2.6069,-.5,0;-3.3942,3.7901,0;-2.6085,-5.5,0;;-.871,-.5011,0;-.0013,1.0057,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-.8736,1.5102,0;-4.9891,-.8794,0;-4.0384,4.5549,0;-2.6032,.4988,0;-1.5193,2.2738,0;.2492,2.8525,0;-3.6079,-3.4997,0;-2.6072,-1.5,0;-2.6082,-4.5,0;-2.6075,-2.5,0;-2.6079,-3.5,0;-2.4097,3.9656,0;-1.7427,-6.0003,0;-3.4747,-5.9997,0;-4.4593,.828,0;-3.7344,2.8497,0;.4924,.087,0;.1707,-.4699,0;-.5498,-.8843,0;-1.1923,-.8842,0;.1697,1.4755,0;.4912,.9192,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.2848,1.8937,0;-4.7385,-1.312,0;-5.2397,-.4467,0;-5.4218,-1.13,0;-3.656,4.877,0;-4.4208,4.2327,0;-4.3605,4.9373,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-1.1375,2.5966,0;-1.8422,2.6556,0;-1.9011,1.9509,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-3.6077,-2.9997,0;-3.608,-3.9997,0;-4.1079,-3.4995,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.1082,-4.5002,0;-3.1082,-4.4998,0;-3.1075,-2.4998,0;-2.1075,-2.5002,0;-2.1079,-3.5002,0;-3.4749,-6.4997,0;-4.7814,1.2104,0;
Duplicates	ChEBI182121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182121_s0.sdf