CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192001_s0 (105702)

Formula C₃₈H₄₆O₈

MW 630.78

InChIKey GHUBHRMKAZWBIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 8.0715

PSA 115.43

MR 184.306

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.25403

PM7_Total_Energy_ev -7649.69797

PM7_Electronic_Energy_ev -81998.78605

PM7_Dipole_Debye 6.16097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 641.15

PM7_COSMO_Volue_cubic_ang 821.7

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.820721749968043

OPENEYE_Name [(~{E},1~{R})-1-(1-hydroxy-1-methyl-ethyl)-4-methyl-6-(2-oxochromen-7-yl)oxy-hex-4-enyl] (~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-phenyl]prop-2-enoate

SMILES c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC(C(C)(C)O)OC(=O)C=Cc3ccc(cc3O)OCC=C(C)CCC=C(C)C

Canonical_SMILES O=C(O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)/C=C/c1ccc(cc1O)OC/C=C(/CCC=C(C)C)C

InChI 1/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3

InChI_3D 1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+/t35-/m1/s1

AuxInfo 1/0/N:25,26,27,28,29,30,31,18,34,35,2,1,16,13,4,3,36,17,14,19,20,33,32,6,5,21,22,23,8,7,11,10,12,9,37,15,24,38,42,39,40,43,45,44,41,46/E:(1,2)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;d13;s14;s8;w16;;;;d18;w19;w20;s17;s21;s21;s22;s23;;;s18;s20;s19;s22s31;s23;s35;s36;s29s30s37;d15;d24;s9s15;s12;s38;s10s32;s11s33;s24s37;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s42;s43;/rC:.868,-.4978,0;-5.1976,3.1893,0;;-5.7001,4.0539,0;.868,1.5138,0;-7.2027,3.1862,0;1.736,-.0012,0;-5.7001,2.3188,0;1.7374,1.0057,0;0,1.0057,0;-6.7001,4.0567,0;-6.7052,2.3128,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.1975,1.4542,0;-5.6949,.5867,0;-8.1941,8.389,0;-9.1989,4.9263,0;-2.5966,.4979,0;-8.6928,9.2557,0;-9.6977,5.793,0;-2.5936,-.5021,0;-5.1923,-.2778,0;-8.1916,10.121,0;-9.6928,9.2571,0;-10.6977,5.7944,0;-1.7261,-.9995,0;-5.5491,-3.377,0;-6.9162,-3.015,0;-8.6953,7.5236,0;-1.732,1.0005,0;-8.1989,4.9249,0;-9.1965,6.6583,0;-3.4581,-1.0047,0;-4.3226,-1.5073,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;-4.1923,-.2748,0;2.6052,1.5109,0;-7.2052,1.4467,0;-6.5543,-1.6479,0;-.8675,1.5031,0;-7.1989,4.9235,0;-5.6897,-1.1453,0;.8677,-.9978,0;-4.6976,3.1901,0;-.4327,-.2506,0;-5.4501,4.4869,0;.8678,2.0138,0;-7.7027,3.1876,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.6975,1.4557,0;-6.1949,.5852,0;-7.6941,8.3883,0;-9.4495,4.4936,0;-3.0303,.7466,0;-7.759,9.8704,0;-8.6243,10.3716,0;-7.941,10.5537,0;-9.6921,9.7571,0;-9.6935,8.7571,0;-10.1928,9.2578,0;-10.6984,5.2944,0;-10.697,6.2944,0;-11.1977,5.7951,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-5.1168,-3.1257,0;-5.9813,-3.6283,0;-5.2978,-3.8092,0;-6.6649,-3.4473,0;-7.1675,-2.5828,0;-7.3484,-3.2663,0;-8.2626,7.273,0;-9.1279,7.7743,0;-1.4807,.5682,0;-1.9833,1.4328,0;-8.1982,5.4249,0;-8.1996,4.4249,0;-9.6292,6.9089,0;-8.7638,6.4077,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-4.9358,-2.4421,0;-7.7052,1.4467,0;-7.0543,-1.6494,0;

Duplicates ChEBI192001_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.sdf

Formula	C₃₈H₄₆O₈
MW	630.78
InChIKey	GHUBHRMKAZWBIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	8.0715
PSA	115.43
MR	184.306
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.25403
PM7_Total_Energy_ev	-7649.69797
PM7_Electronic_Energy_ev	-81998.78605
PM7_Dipole_Debye	6.16097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	641.15
PM7_COSMO_Volue_cubic_ang	821.7
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.820721749968043
OPENEYE_Name	[(~{E},1~{R})-1-(1-hydroxy-1-methyl-ethyl)-4-methyl-6-(2-oxochromen-7-yl)oxy-hex-4-enyl] (~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-phenyl]prop-2-enoate
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC(C(C)(C)O)OC(=O)C=Cc3ccc(cc3O)OCC=C(C)CCC=C(C)C
Canonical_SMILES	O=C(O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)/C=C/c1ccc(cc1O)OC/C=C(/CCC=C(C)C)C
InChI	1/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3
InChI_3D	1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+/t35-/m1/s1
AuxInfo	1/0/N:25,26,27,28,29,30,31,18,34,35,2,1,16,13,4,3,36,17,14,19,20,33,32,6,5,21,22,23,8,7,11,10,12,9,37,15,24,38,42,39,40,43,45,44,41,46/E:(1,2)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;d13;s14;s8;w16;;;;d18;w19;w20;s17;s21;s21;s22;s23;;;s18;s20;s19;s22s31;s23;s35;s36;s29s30s37;d15;d24;s9s15;s12;s38;s10s32;s11s33;s24s37;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s42;s43;/rC:.868,-.4978,0;-5.1976,3.1893,0;;-5.7001,4.0539,0;.868,1.5138,0;-7.2027,3.1862,0;1.736,-.0012,0;-5.7001,2.3188,0;1.7374,1.0057,0;0,1.0057,0;-6.7001,4.0567,0;-6.7052,2.3128,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.1975,1.4542,0;-5.6949,.5867,0;-8.1941,8.389,0;-9.1989,4.9263,0;-2.5966,.4979,0;-8.6928,9.2557,0;-9.6977,5.793,0;-2.5936,-.5021,0;-5.1923,-.2778,0;-8.1916,10.121,0;-9.6928,9.2571,0;-10.6977,5.7944,0;-1.7261,-.9995,0;-5.5491,-3.377,0;-6.9162,-3.015,0;-8.6953,7.5236,0;-1.732,1.0005,0;-8.1989,4.9249,0;-9.1965,6.6583,0;-3.4581,-1.0047,0;-4.3226,-1.5073,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;-4.1923,-.2748,0;2.6052,1.5109,0;-7.2052,1.4467,0;-6.5543,-1.6479,0;-.8675,1.5031,0;-7.1989,4.9235,0;-5.6897,-1.1453,0;.8677,-.9978,0;-4.6976,3.1901,0;-.4327,-.2506,0;-5.4501,4.4869,0;.8678,2.0138,0;-7.7027,3.1876,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.6975,1.4557,0;-6.1949,.5852,0;-7.6941,8.3883,0;-9.4495,4.4936,0;-3.0303,.7466,0;-7.759,9.8704,0;-8.6243,10.3716,0;-7.941,10.5537,0;-9.6921,9.7571,0;-9.6935,8.7571,0;-10.1928,9.2578,0;-10.6984,5.2944,0;-10.697,6.2944,0;-11.1977,5.7951,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-5.1168,-3.1257,0;-5.9813,-3.6283,0;-5.2978,-3.8092,0;-6.6649,-3.4473,0;-7.1675,-2.5828,0;-7.3484,-3.2663,0;-8.2626,7.273,0;-9.1279,7.7743,0;-1.4807,.5682,0;-1.9833,1.4328,0;-8.1982,5.4249,0;-8.1996,4.4249,0;-9.6292,6.9089,0;-8.7638,6.4077,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-4.9358,-2.4421,0;-7.7052,1.4467,0;-7.0543,-1.6494,0;
Duplicates	ChEBI192001_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192001_s0.sdf