CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4661 (1869)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey MRBLTWPEPGRXQN-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2073

PSA 77.76

MR 93.1514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.69483

PM7_Total_Energy_ev -4071.43028

PM7_Electronic_Energy_ev -37005.61559

PM7_Dipole_Debye 3.5355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 320.91

PM7_COSMO_Volue_cubic_ang 420.73

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 11.216

PM7_Global_Hardness_ev 5.608

PM7_Global_Softness_ev 0.1783166904422254

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.402

PM7_Electrophilicity_ev 1.8547361804564908

OPENEYE_Name (1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{R})-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

SMILES C(=O)(C1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C)O

Canonical_SMILES OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C

InChI 1/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1

AuxInfo 1/1/N:19,18,2,3,4,5,8,6,7,9,10,20,11,12,13,1,16,14,15,17,24,21,22,23/E:(22,23)/F:19,18,2,3,4,5,8,6,7,9,10,20,11,12,13,1,16,14,15,17,24,22,21,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s5;s2;;;s3s9;s5;s4;s1s6s12;s7s9s10s13;s8s12s13;s10s11;s14;s16;s17;d1;s1;s17;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.7207,-1.7197,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-3.4752,3.0056,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-3.4702,4.0112,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-5.2079,3.8042,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.8897,5.7102,0;-6.2009,3.686,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-3.5994,2.5213,0;-3.9711,3.0694,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-5.1488,3.3077,0;-5.2671,4.3007,0;.3025,-2.5581,0;-3.5292,6.0567,0;-6.3979,3.2264,0;

Duplicates ChEBI4661;ChEBI65778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	MRBLTWPEPGRXQN-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2073
PSA	77.76
MR	93.1514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.69483
PM7_Total_Energy_ev	-4071.43028
PM7_Electronic_Energy_ev	-37005.61559
PM7_Dipole_Debye	3.5355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	320.91
PM7_COSMO_Volue_cubic_ang	420.73
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	11.216
PM7_Global_Hardness_ev	5.608
PM7_Global_Softness_ev	0.1783166904422254
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.402
PM7_Electrophilicity_ev	1.8547361804564908
OPENEYE_Name	(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{R})-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C(=O)(C1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C)O
Canonical_SMILES	OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
InChI	1/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
AuxInfo	1/1/N:19,18,2,3,4,5,8,6,7,9,10,20,11,12,13,1,16,14,15,17,24,21,22,23/E:(22,23)/F:19,18,2,3,4,5,8,6,7,9,10,20,11,12,13,1,16,14,15,17,24,22,21,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s5;s2;;;s3s9;s5;s4;s1s6s12;s7s9s10s13;s8s12s13;s10s11;s14;s16;s17;d1;s1;s17;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.7207,-1.7197,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-3.4752,3.0056,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-3.4702,4.0112,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-5.2079,3.8042,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.8897,5.7102,0;-6.2009,3.686,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-3.5994,2.5213,0;-3.9711,3.0694,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-5.1488,3.3077,0;-5.2671,4.3007,0;.3025,-2.5581,0;-3.5292,6.0567,0;-6.3979,3.2264,0;
Duplicates	ChEBI4661;ChEBI65778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4661.sdf