CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187218_s0 (101660)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey USHMBEFGKMCIBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.577

PSA 52.99

MR 127.645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.03616

PM7_Total_Energy_ev -4891.84632

PM7_Electronic_Energy_ev -49986.6742

PM7_Dipole_Debye 2.59108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 439

PM7_COSMO_Volue_cubic_ang 571.8

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 1.979993291792972

OPENEYE_Name (2~{S},5~{R},7~{R},9~{S},10~{S},15~{R},16~{R})-2,16-dimethyl-15-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-1(11),12-diene-5,10-diol

SMILES C1=C2C3=C(CCC2(C(C1)C(C=CC(C)C(C)C)C)C)C4(CCC(CC45C(C3O)O5)O)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@]3(C1)O[C@H]3[C@H](C1=C2CC[C@]2(C1=CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)O)C

InChI 1/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3

InChI_3D 1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+/t17-,18-,19+,20+,24-,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,6,5,7,1,10,8,9,11,12,28,27,26,16,14,2,4,3,13,15,17,18,19,31,30,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;w5;s1;s4;s8;;s10;;s3;s7;s13;s10s12;s2s9s14;s4s11;s12s15s18;s17;s18;;;;;s5s14s22;s6s23;s24s25s27;s15s19;s13;s16;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;s31;/rC:;-.309,.9511,0;-1.2226,1.3578,0;-1.3271,2.3523,0;3.05,1.9666,0;3.05,.9666,0;1,0,0;-.5181,2.9401,0;.3955,2.5334,0;-3.2587,4.1603,0;-2.3452,3.7536,0;-3.9632,2.578,0;-2.0316,.77,0;1.309,.9511,0;-2.9451,1.1767,0;-4.0677,3.5725,0;.5,1.5388,0;-2.2406,2.7591,0;-3.0497,2.1713,0;-.4135,1.9456,0;-3.1542,3.1658,0;2.684,3.3326,0;4.4161,1.3326,0;4.2821,-.8994,0;2.9161,-1.2655,0;2.184,2.4666,0;3.9161,.4666,0;3.4161,-.3994,0;-3.8587,1.5835,0;-1.3122,.0754,0;-5.7499,3.0902,0;-.2939,-.4045,0;3.4831,2.2166,0;2.617,.7166,0;1.4891,-.104,0;.9477,-.4973,0;-.8777,3.2874,0;-.2385,3.3546,0;.5164,3.0185,0;.8943,2.4985,0;-3.6184,4.5076,0;-2.9791,4.5748,0;-2.2242,4.2387,0;-1.8464,3.7187,0;-4.0842,2.0929,0;-4.462,2.6129,0;-2.3112,.3555,0;1.7658,.7477,0;-3.1485,.72,0;-4.2869,4.0219,0;-.2102,2.4024,0;-.6169,1.4888,0;-.8703,2.1489,0;-2.9508,3.6226,0;-3.3576,2.709,0;-3.611,3.3692,0;2.251,3.5826,0;3.117,3.0826,0;2.934,3.7656,0;4.8491,1.0826,0;4.6661,1.7656,0;3.9831,1.5826,0;4.5321,-.4664,0;4.0321,-1.3324,0;4.7151,-1.1494,0;3.3491,-1.5155,0;2.4831,-1.0155,0;2.6661,-1.6985,0;1.751,2.7166,0;4.3491,.2166,0;2.9831,-.1494,0;-1.4332,-.4098,0;-6.1096,3.4375,0;

Duplicates ChEBI187218_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	USHMBEFGKMCIBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.577
PSA	52.99
MR	127.645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.03616
PM7_Total_Energy_ev	-4891.84632
PM7_Electronic_Energy_ev	-49986.6742
PM7_Dipole_Debye	2.59108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	439
PM7_COSMO_Volue_cubic_ang	571.8
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	1.979993291792972
OPENEYE_Name	(2~{S},5~{R},7~{R},9~{S},10~{S},15~{R},16~{R})-2,16-dimethyl-15-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-1(11),12-diene-5,10-diol
SMILES	C1=C2C3=C(CCC2(C(C1)C(C=CC(C)C(C)C)C)C)C4(CCC(CC45C(C3O)O5)O)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@]3(C1)O[C@H]3[C@H](C1=C2CC[C@]2(C1=CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)O)C
InChI	1/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3
InChI_3D	1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+/t17-,18-,19+,20+,24-,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,6,5,7,1,10,8,9,11,12,28,27,26,16,14,2,4,3,13,15,17,18,19,31,30,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;w5;s1;s4;s8;;s10;;s3;s7;s13;s10s12;s2s9s14;s4s11;s12s15s18;s17;s18;;;;;s5s14s22;s6s23;s24s25s27;s15s19;s13;s16;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;s31;/rC:;-.309,.9511,0;-1.2226,1.3578,0;-1.3271,2.3523,0;3.05,1.9666,0;3.05,.9666,0;1,0,0;-.5181,2.9401,0;.3955,2.5334,0;-3.2587,4.1603,0;-2.3452,3.7536,0;-3.9632,2.578,0;-2.0316,.77,0;1.309,.9511,0;-2.9451,1.1767,0;-4.0677,3.5725,0;.5,1.5388,0;-2.2406,2.7591,0;-3.0497,2.1713,0;-.4135,1.9456,0;-3.1542,3.1658,0;2.684,3.3326,0;4.4161,1.3326,0;4.2821,-.8994,0;2.9161,-1.2655,0;2.184,2.4666,0;3.9161,.4666,0;3.4161,-.3994,0;-3.8587,1.5835,0;-1.3122,.0754,0;-5.7499,3.0902,0;-.2939,-.4045,0;3.4831,2.2166,0;2.617,.7166,0;1.4891,-.104,0;.9477,-.4973,0;-.8777,3.2874,0;-.2385,3.3546,0;.5164,3.0185,0;.8943,2.4985,0;-3.6184,4.5076,0;-2.9791,4.5748,0;-2.2242,4.2387,0;-1.8464,3.7187,0;-4.0842,2.0929,0;-4.462,2.6129,0;-2.3112,.3555,0;1.7658,.7477,0;-3.1485,.72,0;-4.2869,4.0219,0;-.2102,2.4024,0;-.6169,1.4888,0;-.8703,2.1489,0;-2.9508,3.6226,0;-3.3576,2.709,0;-3.611,3.3692,0;2.251,3.5826,0;3.117,3.0826,0;2.934,3.7656,0;4.8491,1.0826,0;4.6661,1.7656,0;3.9831,1.5826,0;4.5321,-.4664,0;4.0321,-1.3324,0;4.7151,-1.1494,0;3.3491,-1.5155,0;2.4831,-1.0155,0;2.6661,-1.6985,0;1.751,2.7166,0;4.3491,.2166,0;2.9831,-.1494,0;-1.4332,-.4098,0;-6.1096,3.4375,0;
Duplicates	ChEBI187218_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187218_s0.sdf