CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5529 (2330)

Formula C₂₅H₃₄O₇

MW 446.54

InChIKey BCRODGCGQKENCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.4112

PSA 99.13

MR 119.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.74328

PM7_Total_Energy_ev -5597.18167

PM7_Electronic_Energy_ev -56175.25547

PM7_Dipole_Debye 4.77627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 401.41

PM7_COSMO_Volue_cubic_ang 559.19

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 2.249939597315436

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-6-hydroxy-3,6,9-trimethyl-3-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C(=CC)C)OC(=O)C(=CC)C)(C)O)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)/C(=CC)/C)C(=O)O3)C(=CC2)C)/C

InChI 1/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3

InChI_3D 1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1

AuxInfo 1/0/N:20,21,22,23,19,25,24,4,5,1,10,11,6,7,2,13,16,12,14,15,8,9,3,18,17,27,28,26,30,31,29,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;w5;s6;s7;s1;;s2;s10s12;;s12s14;s11s14;s3s14;s11s13;s2;s4;s5;s6;s7;s17;s18;d3;d8;d9;s3s15;s18;s8s16;s9s17;s1;s4;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.4251,2.1497,0;-6.0478,-.6674,0;-1.9199,1.2867,0;-5.4181,-1.4443,0;-2.4148,.4177,0;-4.4305,-1.2874,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-1.9302,3.0187,0;-7.0354,-.8243,0;-.92,1.2926,0;-5.7761,-2.378,0;-2.3317,-.824,0;1.9159,-.4269,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-4.0725,-.3537,0;-1.0396,-3.064,0;1.294,1.2761,0;-1.9097,-.4453,0;-3.8008,-2.0643,0;2.4409,-3.1038,0;-2.9251,2.1468,0;-5.8688,-.2006,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-1.4957,2.7713,0;-2.3647,3.2661,0;-1.6828,3.4532,0;-6.957,-1.3181,0;-7.1138,-.3305,0;-7.5292,-.9027,0;-.917,.7926,0;-.9229,1.7926,0;-.42,1.2956,0;-5.3092,-2.557,0;-6.2429,-2.1991,0;-5.9551,-2.8449,0;-2.8147,-.9536,0;-1.8488,-.6944,0;-2.4614,-.3411,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.9253,1.6137,0;

Duplicates ChEBI5529

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.sdf

Formula	C₂₅H₃₄O₇
MW	446.54
InChIKey	BCRODGCGQKENCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.4112
PSA	99.13
MR	119.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.74328
PM7_Total_Energy_ev	-5597.18167
PM7_Electronic_Energy_ev	-56175.25547
PM7_Dipole_Debye	4.77627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	401.41
PM7_COSMO_Volue_cubic_ang	559.19
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	2.249939597315436
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-6-hydroxy-3,6,9-trimethyl-3-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C(=CC)C)OC(=O)C(=CC)C)(C)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)/C(=CC)/C)C(=O)O3)C(=CC2)C)/C
InChI	1/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3
InChI_3D	1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1
AuxInfo	1/0/N:20,21,22,23,19,25,24,4,5,1,10,11,6,7,2,13,16,12,14,15,8,9,3,18,17,27,28,26,30,31,29,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;w5;s6;s7;s1;;s2;s10s12;;s12s14;s11s14;s3s14;s11s13;s2;s4;s5;s6;s7;s17;s18;d3;d8;d9;s3s15;s18;s8s16;s9s17;s1;s4;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.4251,2.1497,0;-6.0478,-.6674,0;-1.9199,1.2867,0;-5.4181,-1.4443,0;-2.4148,.4177,0;-4.4305,-1.2874,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-1.9302,3.0187,0;-7.0354,-.8243,0;-.92,1.2926,0;-5.7761,-2.378,0;-2.3317,-.824,0;1.9159,-.4269,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-4.0725,-.3537,0;-1.0396,-3.064,0;1.294,1.2761,0;-1.9097,-.4453,0;-3.8008,-2.0643,0;2.4409,-3.1038,0;-2.9251,2.1468,0;-5.8688,-.2006,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-1.4957,2.7713,0;-2.3647,3.2661,0;-1.6828,3.4532,0;-6.957,-1.3181,0;-7.1138,-.3305,0;-7.5292,-.9027,0;-.917,.7926,0;-.9229,1.7926,0;-.42,1.2956,0;-5.3092,-2.557,0;-6.2429,-2.1991,0;-5.9551,-2.8449,0;-2.8147,-.9536,0;-1.8488,-.6944,0;-2.4614,-.3411,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.9253,1.6137,0;
Duplicates	ChEBI5529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5529.sdf