CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191456_s0 (105259)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey VJXXTZUXTRIHAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.3872

PSA 101.15

MR 98.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.3606

PM7_Total_Energy_ev -4392.30793

PM7_Electronic_Energy_ev -39913.65154

PM7_Dipole_Debye 4.66601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 352.39

PM7_COSMO_Volue_cubic_ang 463.12

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 9.268

PM7_Global_Hardness_ev 4.634

PM7_Global_Softness_ev 0.21579628830384118

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.1585

PM7_Electrophilicity_ev 2.5600605308588693

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R},4~{a}~{R},8~{a}~{R})-4-[(~{E},4~{R})-4,5-dihydroxy-3-methylene-pent-1-enyl]-3,4~{a},8,8-tetramethyl-decalin-1,2,3-triol

SMILES C=C(C=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C(CO)O

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

InChI 1/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3

InChI_3D 1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+/t13-,14+,15-,16+,17+,19-,20-/m0/s1

AuxInfo 1/0/N:1,16,17,15,18,5,2,3,7,6,19,4,20,8,10,9,11,13,12,14,24,25,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s2;;s5;s5;s3;;s9;s10;s6s8s9;s7s9;s8s11;s12;s13;s13;s14;;s4s19;s10;s11;s14;s19;s20;s1;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:.1798,4.3759,0;1.8097,3.7897,0;1.4712,2.8487,0;1.1639,4.5533,0;0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.8408,6.4352,0;1.5024,5.4942,0;3.7279,-1.8401,0;5.1981,.3067,0;4.4584,.8349,0;2.1792,7.3762,0;.5614,5.8327,0;.0106,3.9054,0;-.143,4.7576,0;2.3017,3.8784,0;.9791,2.76,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;1.3044,.2505,0;2.2825,-.882,0;3.6455,-.4677,0;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;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;1.3703,6.6045,0;2.3113,6.266,0;1.9729,5.325,0;3.5566,-2.3099,0;5.5196,-.0762,0;4.7796,1.2181,0;1.8564,7.758,0;.4727,6.3247,0;

Duplicates ChEBI191456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	VJXXTZUXTRIHAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.3872
PSA	101.15
MR	98.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.3606
PM7_Total_Energy_ev	-4392.30793
PM7_Electronic_Energy_ev	-39913.65154
PM7_Dipole_Debye	4.66601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	352.39
PM7_COSMO_Volue_cubic_ang	463.12
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	9.268
PM7_Global_Hardness_ev	4.634
PM7_Global_Softness_ev	0.21579628830384118
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.1585
PM7_Electrophilicity_ev	2.5600605308588693
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R},4~{a}~{R},8~{a}~{R})-4-[(~{E},4~{R})-4,5-dihydroxy-3-methylene-pent-1-enyl]-3,4~{a},8,8-tetramethyl-decalin-1,2,3-triol
SMILES	C=C(C=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C(CO)O
Canonical_SMILES	OC[C@@H](C(=C)/C=C/[C@H]1[C@](C)(O)[C@H](O)[C@H]([C@H]2[C@@]1(C)CCCC2(C)C)O)O
InChI	1/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3
InChI_3D	1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+/t13-,14+,15-,16+,17+,19-,20-/m0/s1
AuxInfo	1/0/N:1,16,17,15,18,5,2,3,7,6,19,4,20,8,10,9,11,13,12,14,24,25,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s2;;s5;s5;s3;;s9;s10;s6s8s9;s7s9;s8s11;s12;s13;s13;s14;;s4s19;s10;s11;s14;s19;s20;s1;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:.1798,4.3759,0;1.8097,3.7897,0;1.4712,2.8487,0;1.1639,4.5533,0;0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;1.8408,6.4352,0;1.5024,5.4942,0;3.7279,-1.8401,0;5.1981,.3067,0;4.4584,.8349,0;2.1792,7.3762,0;.5614,5.8327,0;.0106,3.9054,0;-.143,4.7576,0;2.3017,3.8784,0;.9791,2.76,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;1.3044,.2505,0;2.2825,-.882,0;3.6455,-.4677,0;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;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;1.3703,6.6045,0;2.3113,6.266,0;1.9729,5.325,0;3.5566,-2.3099,0;5.5196,-.0762,0;4.7796,1.2181,0;1.8564,7.758,0;.4727,6.3247,0;
Duplicates	ChEBI191456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191456_s0.sdf