CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192922 (106415)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey SRBBDMVRDLLMJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.2979

PSA 78.9

MR 117.86

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.98102

PM7_Total_Energy_ev -5302.06434

PM7_Electronic_Energy_ev -53653.23552

PM7_Dipole_Debye 3.76118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 390.94

PM7_COSMO_Volue_cubic_ang 554.85

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 10.053

PM7_Global_Hardness_ev 5.0265

PM7_Global_Softness_ev 0.19894558838157764

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.256625

PM7_Electrophilicity_ev 2.2732696956132497

OPENEYE_Name [(2~{R},3~{R},3~{a}~{R},4~{S},7~{S},7~{a}~{R})-7,7~{a}-dimethyl-3-[(~{Z})-2-methylbut-2-enoyl]oxy-4'-methylene-2'-oxo-spiro[3,3~{a},4,5,6,7-hexahydro-1~{H}-indene-2,3'-tetrahydrofuran]-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1(=C)COC(=O)C12CC3(C(C2OC(=O)C(=CC)C)C(CCC3C)OC(=O)C(=CC)C)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)/C(=CC)/C)[C@@]1(C2)C(=C)COC1=O)C)C)/C

InChI 1/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3

InChI_3D 1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18-,19+,20+,24+,25+/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,3,25,4,5,11,12,10,13,6,7,15,1,16,14,17,8,9,2,19,18,27,28,26,29,30,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;w4;w5;s6;s7;s1;;s11;;;s11;s12s14;s14;s1s2s13s17;s13s14s15;s4;s5;s6;s7;s15;s19;d2;d8;d9;s2s10;s8s16;s9s17;s3;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:3.8831,.278,0;3.8691,-1.3488,0;3.5823,1.2317,0;2.7658,-3.8254,0;6.8004,-1.7416,0;1.7794,-3.9901,0;5.9308,-2.2355,0;1.1436,-3.2182,0;5.0684,-1.7294,0;4.8367,-.0408,0;;-.0051,-1.0055,0;2.7003,.2969,0;1.7308,-1.019,0;.8685,.501,0;.8584,-1.5098,0;2.6895,-1.3376,0;3.285,-.5303,0;1.7375,-.0088,0;3.4016,-4.5972,0;7.6629,-2.2477,0;1.4289,-4.9266,0;5.9238,-3.2354,0;-.253,1.8444,0;1.9324,1.7303,0;3.5519,-2.2971,0;.1573,-3.3829,0;5.0754,-.7294,0;4.8279,-1.0463,0;1.4942,-2.2817,0;4.1988,-2.2233,0;3.0942,1.3399,0;3.9201,1.6004,0;2.9411,-3.3571,0;6.8039,-1.2416,0;4.9448,.4474,0;5.3335,-.0973,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;2.501,.7554,0;3.1361,.5421,0;1.3,-.7652,0;1.1917,.8825,0;.5343,-1.8906,0;2.483,-1.793,0;3.7875,-4.2793,0;3.0157,-4.9151,0;3.7195,-4.9832,0;7.4098,-2.6789,0;7.9159,-1.8164,0;8.0941,-2.5007,0;.9606,-4.7513,0;1.8972,-5.1019,0;1.2536,-5.3949,0;5.4238,-3.2319,0;6.4238,-3.239,0;5.9203,-3.7354,0;-.6369,1.5239,0;.1308,2.1648,0;-.5735,2.2282,0;1.4355,1.786,0;1.9881,2.2272,0;2.4293,1.6746,0;

Duplicates ChEBI192922

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	SRBBDMVRDLLMJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.2979
PSA	78.9
MR	117.86
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.98102
PM7_Total_Energy_ev	-5302.06434
PM7_Electronic_Energy_ev	-53653.23552
PM7_Dipole_Debye	3.76118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	390.94
PM7_COSMO_Volue_cubic_ang	554.85
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	10.053
PM7_Global_Hardness_ev	5.0265
PM7_Global_Softness_ev	0.19894558838157764
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.256625
PM7_Electrophilicity_ev	2.2732696956132497
OPENEYE_Name	[(2~{R},3~{R},3~{a}~{R},4~{S},7~{S},7~{a}~{R})-7,7~{a}-dimethyl-3-[(~{Z})-2-methylbut-2-enoyl]oxy-4'-methylene-2'-oxo-spiro[3,3~{a},4,5,6,7-hexahydro-1~{H}-indene-2,3'-tetrahydrofuran]-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=C)COC(=O)C12CC3(C(C2OC(=O)C(=CC)C)C(CCC3C)OC(=O)C(=CC)C)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)/C(=CC)/C)[C@@]1(C2)C(=C)COC1=O)C)C)/C
InChI	1/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3
InChI_3D	1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18-,19+,20+,24+,25+/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,3,25,4,5,11,12,10,13,6,7,15,1,16,14,17,8,9,2,19,18,27,28,26,29,30,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;w4;w5;s6;s7;s1;;s11;;;s11;s12s14;s14;s1s2s13s17;s13s14s15;s4;s5;s6;s7;s15;s19;d2;d8;d9;s2s10;s8s16;s9s17;s3;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:3.8831,.278,0;3.8691,-1.3488,0;3.5823,1.2317,0;2.7658,-3.8254,0;6.8004,-1.7416,0;1.7794,-3.9901,0;5.9308,-2.2355,0;1.1436,-3.2182,0;5.0684,-1.7294,0;4.8367,-.0408,0;;-.0051,-1.0055,0;2.7003,.2969,0;1.7308,-1.019,0;.8685,.501,0;.8584,-1.5098,0;2.6895,-1.3376,0;3.285,-.5303,0;1.7375,-.0088,0;3.4016,-4.5972,0;7.6629,-2.2477,0;1.4289,-4.9266,0;5.9238,-3.2354,0;-.253,1.8444,0;1.9324,1.7303,0;3.5519,-2.2971,0;.1573,-3.3829,0;5.0754,-.7294,0;4.8279,-1.0463,0;1.4942,-2.2817,0;4.1988,-2.2233,0;3.0942,1.3399,0;3.9201,1.6004,0;2.9411,-3.3571,0;6.8039,-1.2416,0;4.9448,.4474,0;5.3335,-.0973,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;2.501,.7554,0;3.1361,.5421,0;1.3,-.7652,0;1.1917,.8825,0;.5343,-1.8906,0;2.483,-1.793,0;3.7875,-4.2793,0;3.0157,-4.9151,0;3.7195,-4.9832,0;7.4098,-2.6789,0;7.9159,-1.8164,0;8.0941,-2.5007,0;.9606,-4.7513,0;1.8972,-5.1019,0;1.2536,-5.3949,0;5.4238,-3.2319,0;6.4238,-3.239,0;5.9203,-3.7354,0;-.6369,1.5239,0;.1308,2.1648,0;-.5735,2.2282,0;1.4355,1.786,0;1.9881,2.2272,0;2.4293,1.6746,0;
Duplicates	ChEBI192922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192922.sdf