CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10000_s0 (4586)

Formula C₂₅H₃₀O₅

MW 410.51

InChIKey KZPCPZBBGCTGCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 5.2024

PSA 86.99

MR 120.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.20609

PM7_Total_Energy_ev -4952.58036

PM7_Electronic_Energy_ev -42119.58956

PM7_Dipole_Debye 4.45934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 434.47

PM7_COSMO_Volue_cubic_ang 515.45

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.491037246339584

OPENEYE_Name (3~{R})-6-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one

SMILES c1c2cc(cc(c2c(c3c1CC(CC3=O)(C)O)O)O)OCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCOc1cc(O)c2c(c1)cc1c(c2O)C(=O)C[C@](C1)(C)O)/CCC=C(C)C

InChI 1/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3

InChI_3D 1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,12,25,13,24,1,2,3,16,17,14,15,4,7,8,9,11,5,6,10,18,27,26,28,29,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;d12;w13;s7;s11;s16s17;s14;s14;s15;s18;s12;s13;s15s23;d11;s9;s10;s18;s8s24;s1;s2;s3;s12;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5013,0;-3.4728,3.9956,0;-2.5966,.4981,0;-4.3402,4.4931,0;-3.4641,.9956,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-5.2048,3.9906,0;-4.3431,5.4931,0;-4.3287,.4931,0;5.8156,2.6523,0;-3.4699,2.9956,0;-1.732,1.0006,0;-3.467,1.9956,0;4.3412,-1.5013,0;.8676,-1.4978,0;2.6028,-1.4989,0;6.9387,.704,0;-.8675,1.5031,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;-3.0405,4.2468,0;-2.5952,-.0019,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;-4.9536,3.5583,0;-5.4561,4.4228,0;-5.6371,3.7393,0;-4.8431,5.4916,0;-3.8431,5.4945,0;-4.3446,5.9931,0;-4.5799,.9254,0;-4.0774,.0608,0;-4.761,.2418,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.122,0;-2.9699,2.997,0;-3.9699,2.9941,0;-1.9833,1.4329,0;-1.4808,.5683,0;-3.967,1.9941,0;-2.967,1.997,0;1.3005,-1.7479,0;3.0356,-1.7493,0;7.2602,1.0869,0;

Duplicates ChEBI10000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.sdf

Formula	C₂₅H₃₀O₅
MW	410.51
InChIKey	KZPCPZBBGCTGCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	5.2024
PSA	86.99
MR	120.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.20609
PM7_Total_Energy_ev	-4952.58036
PM7_Electronic_Energy_ev	-42119.58956
PM7_Dipole_Debye	4.45934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	434.47
PM7_COSMO_Volue_cubic_ang	515.45
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.491037246339584
OPENEYE_Name	(3~{R})-6-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILES	c1c2cc(cc(c2c(c3c1CC(CC3=O)(C)O)O)O)OCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCOc1cc(O)c2c(c1)cc1c(c2O)C(=O)C[C@](C1)(C)O)/CCC=C(C)C
InChI	1/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3
InChI_3D	1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,12,25,13,24,1,2,3,16,17,14,15,4,7,8,9,11,5,6,10,18,27,26,28,29,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;d12;w13;s7;s11;s16s17;s14;s14;s15;s18;s12;s13;s15s23;d11;s9;s10;s18;s8s24;s1;s2;s3;s12;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5013,0;-3.4728,3.9956,0;-2.5966,.4981,0;-4.3402,4.4931,0;-3.4641,.9956,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;-5.2048,3.9906,0;-4.3431,5.4931,0;-4.3287,.4931,0;5.8156,2.6523,0;-3.4699,2.9956,0;-1.732,1.0006,0;-3.467,1.9956,0;4.3412,-1.5013,0;.8676,-1.4978,0;2.6028,-1.4989,0;6.9387,.704,0;-.8675,1.5031,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;-3.0405,4.2468,0;-2.5952,-.0019,0;4.019,1.897,0;4.6627,1.8981,0;5.7083,.0869,0;5.3861,-.4698,0;-4.9536,3.5583,0;-5.4561,4.4228,0;-5.6371,3.7393,0;-4.8431,5.4916,0;-3.8431,5.4945,0;-4.3446,5.9931,0;-4.5799,.9254,0;-4.0774,.0608,0;-4.761,.2418,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.122,0;-2.9699,2.997,0;-3.9699,2.9941,0;-1.9833,1.4329,0;-1.4808,.5683,0;-3.967,1.9941,0;-2.967,1.997,0;1.3005,-1.7479,0;3.0356,-1.7493,0;7.2602,1.0869,0;
Duplicates	ChEBI10000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10000_s0.sdf