CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186178_s0 (100727)

Formula C₂₅H₂₆O₃

MW 374.48

InChIKey LGHPWLOMYSXCFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 6.086

PSA 35.53

MR 113.343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.44667

PM7_Total_Energy_ev -4307.27991

PM7_Electronic_Energy_ev -37031.93163

PM7_Dipole_Debye 3.04013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 409.84

PM7_COSMO_Volue_cubic_ang 475.97

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.525209617428268

OPENEYE_Name (2~{R})-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-f]chromen-4-one

SMILES c1ccc(cc1)C2CC(=O)c3cc(c4c(c3O2)C=CC(O4)(C)C)CC=C(C)C

Canonical_SMILES CC(=CCc1cc2C(=O)C[C@@H](Oc2c2c1OC(C)(C)C=C2)c1ccccc1)C

InChI 1/C25H26O3/c1-16(2)10-11-18-14-20-21(26)15-22(17-8-6-5-7-9-17)27-24(20)19-12-13-25(3,4)28-23(18)19/h5-10,12-14,22H,11,15H2,1-4H3

InChI_3D 1S/C25H26O3/c1-16(2)10-11-18-14-20-21(26)15-22(17-8-6-5-7-9-17)27-24(20)19-12-13-25(3,4)28-23(18)19/h5-10,12-14,22H,11,15H2,1-4H3/t22-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,16,25,13,14,6,18,17,9,10,8,7,15,19,12,11,20,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s7;;d16;s15;s9s18;s14;s17;s17;s20;s20;s10s16;d15;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-1.045,-3.8376,0;-1.81,-3.1935,0;-.1027,-3.5027,0;-1.6309,-2.2044,0;.0764,-2.5135,0;-2.0126,1.7601,0;-1.5126,.8788,0;-3.0336,.0142,0;-.6868,-1.8594,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-4.0155,3.4963,0;-5.0155,3.4995,0;;-.5086,-.8754,0;-5.0414,.0275,0;-5.5127,4.3671,0;-5.5183,2.6351,0;-6.3892,-1.0887,0;-5.8026,.676,0;-3.5183,2.6286,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.1341,-4.3296,0;-2.2803,-3.3631,0;.2784,-3.8264,0;-2.0133,-1.8824,0;.5475,-2.3461,0;-1.7608,2.1921,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-3.7641,3.9285,0;.3843,.3198,0;.3819,-.3227,0;-.0394,-1.0481,0;-5.0789,4.6157,0;-5.9465,4.1185,0;-5.7613,4.8009,0;-5.9505,2.8865,0;-5.0861,2.3837,0;-5.7697,2.2029,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-5.4784,1.0566,0;-6.1269,.2954,0;-6.1832,1.0002,0;-3.9521,2.38,0;-3.0845,2.8772,0;

Duplicates ChEBI186178_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.sdf

Formula	C₂₅H₂₆O₃
MW	374.48
InChIKey	LGHPWLOMYSXCFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	6.086
PSA	35.53
MR	113.343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.44667
PM7_Total_Energy_ev	-4307.27991
PM7_Electronic_Energy_ev	-37031.93163
PM7_Dipole_Debye	3.04013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	409.84
PM7_COSMO_Volue_cubic_ang	475.97
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.525209617428268
OPENEYE_Name	(2~{R})-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-f]chromen-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3cc(c4c(c3O2)C=CC(O4)(C)C)CC=C(C)C
Canonical_SMILES	CC(=CCc1cc2C(=O)C[C@@H](Oc2c2c1OC(C)(C)C=C2)c1ccccc1)C
InChI	1/C25H26O3/c1-16(2)10-11-18-14-20-21(26)15-22(17-8-6-5-7-9-17)27-24(20)19-12-13-25(3,4)28-23(18)19/h5-10,12-14,22H,11,15H2,1-4H3
InChI_3D	1S/C25H26O3/c1-16(2)10-11-18-14-20-21(26)15-22(17-8-6-5-7-9-17)27-24(20)19-12-13-25(3,4)28-23(18)19/h5-10,12-14,22H,11,15H2,1-4H3/t22-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,16,25,13,14,6,18,17,9,10,8,7,15,19,12,11,20,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s7;;d16;s15;s9s18;s14;s17;s17;s20;s20;s10s16;d15;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-1.045,-3.8376,0;-1.81,-3.1935,0;-.1027,-3.5027,0;-1.6309,-2.2044,0;.0764,-2.5135,0;-2.0126,1.7601,0;-1.5126,.8788,0;-3.0336,.0142,0;-.6868,-1.8594,0;-3.0211,1.761,0;-2.0212,.0035,0;-3.5316,.888,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-4.0155,3.4963,0;-5.0155,3.4995,0;;-.5086,-.8754,0;-5.0414,.0275,0;-5.5127,4.3671,0;-5.5183,2.6351,0;-6.3892,-1.0887,0;-5.8026,.676,0;-3.5183,2.6286,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;-1.1341,-4.3296,0;-2.2803,-3.3631,0;.2784,-3.8264,0;-2.0133,-1.8824,0;.5475,-2.3461,0;-1.7608,2.1921,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-3.7641,3.9285,0;.3843,.3198,0;.3819,-.3227,0;-.0394,-1.0481,0;-5.0789,4.6157,0;-5.9465,4.1185,0;-5.7613,4.8009,0;-5.9505,2.8865,0;-5.0861,2.3837,0;-5.7697,2.2029,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-5.4784,1.0566,0;-6.1269,.2954,0;-6.1832,1.0002,0;-3.9521,2.38,0;-3.0845,2.8772,0;
Duplicates	ChEBI186178_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186178_s0.sdf