CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32155 (10076)

Formula C₃₀H₄₂O₇

MW 514.66

InChIKey UZHDGDDPOPDJGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 6.1376

PSA 87.36

MR 149.89

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.03655

PM7_Total_Energy_ev -6316.67487

PM7_Electronic_Energy_ev -62136.39039

PM7_Dipole_Debye 3.99808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 546.33

PM7_COSMO_Volue_cubic_ang 665.78

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.49798240899096

OPENEYE_Name 2-[(3~{S},4~{S},5~{S},6~{S},7~{E},9~{E},11~{E})-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methyl-chromen-4-one

SMILES c1c(c2c(c(c1OC)O)oc(c(c2=O)C)CCC(C)C(C(C)C(C=CC=CC(=CC)C)OC)OC)OC

Canonical_SMILES C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)C

InChI 1/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3

InChI_3D 1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1

AuxInfo 1/0/N:17,18,19,16,20,23,21,22,24,14,10,12,11,13,26,25,1,15,28,8,29,27,9,4,5,2,7,6,30,3,31,33,36,34,35,37,32/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;;;s9;s25;s13;s19s26;s20s27;s28s29;d7;s3s9;s6;s4s21;s5s22;s23s27;s24s30;s1;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.6765,2.2545,0;10.1745,1.3897,0;10.1785,3.1217,0;9.1785,3.1241,0;10.1704,-.3424,0;10.6725,.5225,0;4.3408,-.5059,0;9.1704,-.34,0;11.6724,.5202,0;6.5769,1.6301,0;7.3154,4.3605,0;.0012,-1.9973,0;-2.3827,1.3736,0;10.4149,4.9872,0;5.9502,4.7297,0;4.3446,1.5014,0;5.2118,1.9994,0;8.6805,3.9913,0;6.079,2.4973,0;7.8134,3.4933,0;6.9462,2.9953,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;.8675,-1.4978,0;-1.5182,1.8762,0;9.5477,4.4892,0;6.4482,3.8625,0;-.4327,-.2506,0;11.1765,2.2534,0;9.6745,1.3909,0;10.4295,3.5542,0;8.9275,2.6916,0;10.4194,-.7759,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;9.1716,.16,0;9.1693,-.84,0;8.6704,-.3389,0;11.6713,.0202,0;11.6736,1.0202,0;12.1724,.519,0;7.0105,1.8791,0;6.1434,1.3812,0;6.8259,1.1965,0;6.8818,4.1115,0;7.749,4.6095,0;7.0664,4.7941,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;10.6639,4.5536,0;10.1659,5.4208,0;10.8485,5.2362,0;5.5166,4.4807,0;6.3838,4.9787,0;5.7012,5.1633,0;4.5936,1.0678,0;4.0956,1.935,0;5.4608,1.5658,0;4.9628,2.4329,0;8.4316,4.4249,0;5.83,2.9309,0;8.0623,3.0597,0;7.1951,2.5617,0;.4345,2.7636,0;

Duplicates ChEBI32155

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.sdf

Formula	C₃₀H₄₂O₇
MW	514.66
InChIKey	UZHDGDDPOPDJGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	6.1376
PSA	87.36
MR	149.89
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.03655
PM7_Total_Energy_ev	-6316.67487
PM7_Electronic_Energy_ev	-62136.39039
PM7_Dipole_Debye	3.99808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	546.33
PM7_COSMO_Volue_cubic_ang	665.78
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.49798240899096
OPENEYE_Name	2-[(3~{S},4~{S},5~{S},6~{S},7~{E},9~{E},11~{E})-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methyl-chromen-4-one
SMILES	c1c(c2c(c(c1OC)O)oc(c(c2=O)C)CCC(C)C(C(C)C(C=CC=CC(=CC)C)OC)OC)OC
Canonical_SMILES	C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)C
InChI	1/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3
InChI_3D	1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1
AuxInfo	1/0/N:17,18,19,16,20,23,21,22,24,14,10,12,11,13,26,25,1,15,28,8,29,27,9,4,5,2,7,6,30,3,31,33,36,34,35,37,32/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;;;s9;s25;s13;s19s26;s20s27;s28s29;d7;s3s9;s6;s4s21;s5s22;s23s27;s24s30;s1;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.6765,2.2545,0;10.1745,1.3897,0;10.1785,3.1217,0;9.1785,3.1241,0;10.1704,-.3424,0;10.6725,.5225,0;4.3408,-.5059,0;9.1704,-.34,0;11.6724,.5202,0;6.5769,1.6301,0;7.3154,4.3605,0;.0012,-1.9973,0;-2.3827,1.3736,0;10.4149,4.9872,0;5.9502,4.7297,0;4.3446,1.5014,0;5.2118,1.9994,0;8.6805,3.9913,0;6.079,2.4973,0;7.8134,3.4933,0;6.9462,2.9953,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;.8675,-1.4978,0;-1.5182,1.8762,0;9.5477,4.4892,0;6.4482,3.8625,0;-.4327,-.2506,0;11.1765,2.2534,0;9.6745,1.3909,0;10.4295,3.5542,0;8.9275,2.6916,0;10.4194,-.7759,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;9.1716,.16,0;9.1693,-.84,0;8.6704,-.3389,0;11.6713,.0202,0;11.6736,1.0202,0;12.1724,.519,0;7.0105,1.8791,0;6.1434,1.3812,0;6.8259,1.1965,0;6.8818,4.1115,0;7.749,4.6095,0;7.0664,4.7941,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;10.6639,4.5536,0;10.1659,5.4208,0;10.8485,5.2362,0;5.5166,4.4807,0;6.3838,4.9787,0;5.7012,5.1633,0;4.5936,1.0678,0;4.0956,1.935,0;5.4608,1.5658,0;4.9628,2.4329,0;8.4316,4.4249,0;5.83,2.9309,0;8.0623,3.0597,0;7.1951,2.5617,0;.4345,2.7636,0;
Duplicates	ChEBI32155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32155.sdf