CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2944 (931)

Formula C₂₇H₃₈O₄

MW 426.59

InChIKey NYWCITDWPAZNBU-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.74

logP 5.8269

PSA 77.76

MR 130.382

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.64755

PM7_Total_Energy_ev -5009.85943

PM7_Electronic_Energy_ev -41634.67129

PM7_Dipole_Debye 6.97383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 501.46

PM7_COSMO_Volue_cubic_ang 576.16

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.097778032692859

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-15-[(1~{R},2~{R})-1,2-dihydroxy-2,6,6-trimethyl-cyclohexyl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenoic acid

SMILES C(=CC=C(C=CC(=O)O)C)C=C(C=CC=C(C=CC1(C(CCCC1(C)O)(C)C)O)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC(=O)O)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)C

InChI 1/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,27,1,2,3,16,7,8,4,9,5,6,10,17,18,11,12,13,14,15,20,21,19,28,29,31,30/E:(4,5)(28,29)/F:22,23,24,25,26,27,1,2,3,16,7,8,4,9,5,6,10,17,18,11,12,13,14,15,20,21,19,29,28,31,30/E:(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;s2;s3;;w10;s4w7;s5w8;w9s10;s6;;s16;s16;s11;s17s19;s18s19;s12;s13;s14;s20;s20;s21;d15;s15;s19;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s31;/rC:6.7973,7.5772,0;7.7828,7.747,0;4.1349,5.361,0;5.1204,5.5308,0;9.4597,9.7935,0;10.4452,9.9632,0;6.4516,6.6389,0;8.1285,8.6854,0;3.7892,4.4227,0;2.458,3.3146,0;1.4725,3.1448,0;5.4661,6.4691,0;9.114,8.8551,0;2.8037,4.2529,0;10.7909,10.9016,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.8263,7.2377,0;9.7537,8.0866,0;2.1639,5.0215,0;2.5912,.7997,0;1.4629,-1.1481,0;-1.1275,3.3488,0;10.1511,11.6702,0;11.7764,11.0714,0;1.852,1.3271,0;.6443,2.7752,0;6.4774,7.9615,0;8.1027,7.3627,0;3.815,5.7453,0;5.4403,5.1465,0;9.1398,10.1778,0;10.765,9.579,0;6.7715,6.2546,0;7.8086,9.0696,0;4.1091,4.0384,0;2.7779,2.9303,0;1.1526,3.5291,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.442,6.9178,0;5.2106,7.5576,0;4.5064,7.622,0;10.138,8.4065,0;9.3695,7.7667,0;10.0736,7.7023,0;1.7796,4.7016,0;2.5482,5.3414,0;1.844,5.4058,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;11.9492,11.5405,0;2.1741,1.7095,0;.4742,3.2454,0;

Duplicates ChEBI2944

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.sdf

Formula	C₂₇H₃₈O₄
MW	426.59
InChIKey	NYWCITDWPAZNBU-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.74
logP	5.8269
PSA	77.76
MR	130.382
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.64755
PM7_Total_Energy_ev	-5009.85943
PM7_Electronic_Energy_ev	-41634.67129
PM7_Dipole_Debye	6.97383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	501.46
PM7_COSMO_Volue_cubic_ang	576.16
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.097778032692859
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-15-[(1~{R},2~{R})-1,2-dihydroxy-2,6,6-trimethyl-cyclohexyl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILES	C(=CC=C(C=CC(=O)O)C)C=C(C=CC=C(C=CC1(C(CCCC1(C)O)(C)C)O)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC(=O)O)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)C
InChI	1/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,27,1,2,3,16,7,8,4,9,5,6,10,17,18,11,12,13,14,15,20,21,19,28,29,31,30/E:(4,5)(28,29)/F:22,23,24,25,26,27,1,2,3,16,7,8,4,9,5,6,10,17,18,11,12,13,14,15,20,21,19,29,28,31,30/E:(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;s2;s3;;w10;s4w7;s5w8;w9s10;s6;;s16;s16;s11;s17s19;s18s19;s12;s13;s14;s20;s20;s21;d15;s15;s19;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s31;/rC:6.7973,7.5772,0;7.7828,7.747,0;4.1349,5.361,0;5.1204,5.5308,0;9.4597,9.7935,0;10.4452,9.9632,0;6.4516,6.6389,0;8.1285,8.6854,0;3.7892,4.4227,0;2.458,3.3146,0;1.4725,3.1448,0;5.4661,6.4691,0;9.114,8.8551,0;2.8037,4.2529,0;10.7909,10.9016,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.8263,7.2377,0;9.7537,8.0866,0;2.1639,5.0215,0;2.5912,.7997,0;1.4629,-1.1481,0;-1.1275,3.3488,0;10.1511,11.6702,0;11.7764,11.0714,0;1.852,1.3271,0;.6443,2.7752,0;6.4774,7.9615,0;8.1027,7.3627,0;3.815,5.7453,0;5.4403,5.1465,0;9.1398,10.1778,0;10.765,9.579,0;6.7715,6.2546,0;7.8086,9.0696,0;4.1091,4.0384,0;2.7779,2.9303,0;1.1526,3.5291,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.442,6.9178,0;5.2106,7.5576,0;4.5064,7.622,0;10.138,8.4065,0;9.3695,7.7667,0;10.0736,7.7023,0;1.7796,4.7016,0;2.5482,5.3414,0;1.844,5.4058,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;11.9492,11.5405,0;2.1741,1.7095,0;.4742,3.2454,0;
Duplicates	ChEBI2944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2944.sdf