CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190042 (104138)

Formula C₂₄H₃₀O₄

MW 382.5

InChIKey XXKXCRGLMFAXTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.2516

PSA 59.67

MR 114.114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.62563

PM7_Total_Energy_ev -4533.37692

PM7_Electronic_Energy_ev -37234.33716

PM7_Dipole_Debye 6.97015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 424.96

PM7_COSMO_Volue_cubic_ang 491.44

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 3.0233697183098593

OPENEYE_Name 7-[(~{E})-5-[(1~{R},3~{S})-3-hydroxy-2,2-dimethyl-6-methylene-cyclohexyl]-3-methyl-pent-2-enoxy]chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC3C(=C)CCC(C3(C)C)O

Canonical_SMILES C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O

InChI 1/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3

InChI_3D 1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1

AuxInfo 1/0/N:19,11,20,21,23,14,1,7,2,24,15,8,12,22,3,13,10,4,6,16,5,17,9,18,27,25,28,26/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;w12;s10;s14;s10;s15;s16s17;s13;s18;s18;s12;s13;s16s23;d9;s5s9;s17;s6s22;s1;s2;s3;s7;s8;s11;s11;s12;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.9573,6.0449,0;-1.6155,4.9215,0;-2.8853,2.2381,0;-2.3879,3.1056,0;-2.7818,7.0294,0;-3.5525,7.6748,0;-3.8957,5.6992,0;-4.4987,7.3356,0;-4.6664,6.3445,0;-1.3879,3.1086,0;-6.3138,6.9348,0;-5.5368,4.8263,0;-2.3827,1.3736,0;-2.8905,3.9701,0;-3.3931,4.8347,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.801,9.0592,0;-1.5182,1.8762,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7018,4.429,0;-1.1459,5.093,0;-3.3853,2.2366,0;-2.3121,6.858,0;-2.5319,7.4625,0;-3.1692,7.9958,0;-3.8013,8.1085,0;-4.278,5.377,0;-4.9987,7.334,0;-1.3864,2.6086,0;-1.3894,3.6086,0;-.8879,3.1101,0;-6.1451,7.4055,0;-6.4825,6.4641,0;-6.7845,7.1035,0;-5.103,4.5776,0;-5.7855,4.3925,0;-5.9705,5.075,0;-2.1314,.9413,0;-2.8149,1.1223,0;-2.4582,4.2214,0;-3.3227,3.7188,0;-3.8253,4.5834,0;-2.9608,5.0859,0;-5.2707,9.2307,0;

Duplicates ChEBI190042

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.sdf

Formula	C₂₄H₃₀O₄
MW	382.5
InChIKey	XXKXCRGLMFAXTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.2516
PSA	59.67
MR	114.114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.62563
PM7_Total_Energy_ev	-4533.37692
PM7_Electronic_Energy_ev	-37234.33716
PM7_Dipole_Debye	6.97015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	424.96
PM7_COSMO_Volue_cubic_ang	491.44
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	3.0233697183098593
OPENEYE_Name	7-[(~{E})-5-[(1~{R},3~{S})-3-hydroxy-2,2-dimethyl-6-methylene-cyclohexyl]-3-methyl-pent-2-enoxy]chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC3C(=C)CCC(C3(C)C)O
Canonical_SMILES	C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O
InChI	1/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3
InChI_3D	1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1
AuxInfo	1/0/N:19,11,20,21,23,14,1,7,2,24,15,8,12,22,3,13,10,4,6,16,5,17,9,18,27,25,28,26/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;w12;s10;s14;s10;s15;s16s17;s13;s18;s18;s12;s13;s16s23;d9;s5s9;s17;s6s22;s1;s2;s3;s7;s8;s11;s11;s12;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.9573,6.0449,0;-1.6155,4.9215,0;-2.8853,2.2381,0;-2.3879,3.1056,0;-2.7818,7.0294,0;-3.5525,7.6748,0;-3.8957,5.6992,0;-4.4987,7.3356,0;-4.6664,6.3445,0;-1.3879,3.1086,0;-6.3138,6.9348,0;-5.5368,4.8263,0;-2.3827,1.3736,0;-2.8905,3.9701,0;-3.3931,4.8347,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.801,9.0592,0;-1.5182,1.8762,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7018,4.429,0;-1.1459,5.093,0;-3.3853,2.2366,0;-2.3121,6.858,0;-2.5319,7.4625,0;-3.1692,7.9958,0;-3.8013,8.1085,0;-4.278,5.377,0;-4.9987,7.334,0;-1.3864,2.6086,0;-1.3894,3.6086,0;-.8879,3.1101,0;-6.1451,7.4055,0;-6.4825,6.4641,0;-6.7845,7.1035,0;-5.103,4.5776,0;-5.7855,4.3925,0;-5.9705,5.075,0;-2.1314,.9413,0;-2.8149,1.1223,0;-2.4582,4.2214,0;-3.3227,3.7188,0;-3.8253,4.5834,0;-2.9608,5.0859,0;-5.2707,9.2307,0;
Duplicates	ChEBI190042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190042.sdf