CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192239 (105890)

Formula C₂₈H₃₀O₄

MW 430.54

InChIKey LDKDGDIWEUUXSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 6.4237

PSA 66.76

MR 127.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.46927

PM7_Total_Energy_ev -5025.60161

PM7_Electronic_Energy_ev -48638.09155

PM7_Dipole_Debye 5.0357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 418.86

PM7_COSMO_Volue_cubic_ang 541.77

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.8704215028412525

OPENEYE_Name 3,3-bis(4-hydroxy-5-isopropyl-2-methyl-phenyl)isobenzofuran-1-one

SMILES c1ccc2c(c1)C(=O)OC2(c3cc(c(cc3C)O)C(C)C)c4cc(c(cc4C)O)C(C)C

Canonical_SMILES O=C1OC(c2c1cccc2)(c1cc(C(C)C)c(cc1C)O)c1cc(C(C)C)c(cc1C)O

InChI 1/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

InChI_3D 1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

AuxInfo 1/0/N:23,24,25,26,21,22,1,2,3,4,7,8,5,6,27,28,15,16,9,13,14,10,11,12,17,18,19,20,31,32,29,30/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)(29,30)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;s10s11s12;s15;s16;;;;;s13s23s24;s14s25s26;d19;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s31;s32;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.9873,3.0173,0;3.5569,2.8168,0;2.1636,4.6412,0;5.2949,1.8169,0;1.736,-.0013,0;1.736,1.0058,0;1.9822,2.9156,0;3.5598,1.8168,0;.5785,3.9356,0;4.4274,3.3195,0;2.5724,3.7228,0;4.4244,1.3143,0;1.1646,4.7522,0;5.3009,2.822,0;2.6938,-.3126,0;2.6938,1.3168,0;4.3125,3.5372,0;4.4219,-.4357,0;-1.0607,5.1084,0;-2.1572,4.2153,0;5.4222,5.0724,0;4.4192,6.0694,0;-1.1624,4.1136,0;4.4222,5.0695,0;3.0028,-1.2637,0;3.2858,.5022,0;.758,5.6658,0;6.1669,3.3221,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;.694,2.6124,0;3.1235,3.0662,0;2.4587,5.0448,0;5.7272,1.5657,0;4.3655,4.0344,0;4.2595,3.0401,0;4.8097,3.4842,0;4.9219,-.4364,0;3.9219,-.435,0;4.4212,-.9357,0;-1.5581,5.1592,0;-1.0099,5.6058,0;-.5633,5.0576,0;-2.208,3.7179,0;-2.1064,4.7127,0;-2.6546,4.2661,0;5.4207,5.5724,0;5.9222,5.0739,0;5.4237,4.5724,0;3.9193,6.068,0;4.4178,6.5694,0;4.9192,6.0709,0;-1.2132,3.6162,0;3.9222,5.068,0;1.0519,6.0703,0;6.5999,3.0721,0;

Duplicates ChEBI192239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.sdf

Formula	C₂₈H₃₀O₄
MW	430.54
InChIKey	LDKDGDIWEUUXSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	6.4237
PSA	66.76
MR	127.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.46927
PM7_Total_Energy_ev	-5025.60161
PM7_Electronic_Energy_ev	-48638.09155
PM7_Dipole_Debye	5.0357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	418.86
PM7_COSMO_Volue_cubic_ang	541.77
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.8704215028412525
OPENEYE_Name	3,3-bis(4-hydroxy-5-isopropyl-2-methyl-phenyl)isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2(c3cc(c(cc3C)O)C(C)C)c4cc(c(cc4C)O)C(C)C
Canonical_SMILES	O=C1OC(c2c1cccc2)(c1cc(C(C)C)c(cc1C)O)c1cc(C(C)C)c(cc1C)O
InChI	1/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChI_3D	1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
AuxInfo	1/0/N:23,24,25,26,21,22,1,2,3,4,7,8,5,6,27,28,15,16,9,13,14,10,11,12,17,18,19,20,31,32,29,30/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)(29,30)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;s10s11s12;s15;s16;;;;;s13s23s24;s14s25s26;d19;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s31;s32;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.9873,3.0173,0;3.5569,2.8168,0;2.1636,4.6412,0;5.2949,1.8169,0;1.736,-.0013,0;1.736,1.0058,0;1.9822,2.9156,0;3.5598,1.8168,0;.5785,3.9356,0;4.4274,3.3195,0;2.5724,3.7228,0;4.4244,1.3143,0;1.1646,4.7522,0;5.3009,2.822,0;2.6938,-.3126,0;2.6938,1.3168,0;4.3125,3.5372,0;4.4219,-.4357,0;-1.0607,5.1084,0;-2.1572,4.2153,0;5.4222,5.0724,0;4.4192,6.0694,0;-1.1624,4.1136,0;4.4222,5.0695,0;3.0028,-1.2637,0;3.2858,.5022,0;.758,5.6658,0;6.1669,3.3221,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;.694,2.6124,0;3.1235,3.0662,0;2.4587,5.0448,0;5.7272,1.5657,0;4.3655,4.0344,0;4.2595,3.0401,0;4.8097,3.4842,0;4.9219,-.4364,0;3.9219,-.435,0;4.4212,-.9357,0;-1.5581,5.1592,0;-1.0099,5.6058,0;-.5633,5.0576,0;-2.208,3.7179,0;-2.1064,4.7127,0;-2.6546,4.2661,0;5.4207,5.5724,0;5.9222,5.0739,0;5.4237,4.5724,0;3.9193,6.068,0;4.4178,6.5694,0;4.9192,6.0709,0;-1.2132,3.6162,0;3.9222,5.068,0;1.0519,6.0703,0;6.5999,3.0721,0;
Duplicates	ChEBI192239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192239.sdf