CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181897_s0_t0 (97263)

Formula C₄₀H₅₄O₂

MW 566.87

InChIKey BHDQEDUHXBQKIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.59

logP 10.9217

PSA 37.3

MR 187.694

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.18964

PM7_Total_Energy_ev -6230.6155

PM7_Electronic_Energy_ev -57936.42972

PM7_Dipole_Debye 6.19502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.858

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 714.15

PM7_COSMO_Volue_cubic_ang 810.95

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 7.858

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 2.8497052999417587

OPENEYE_Name (6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C

InChI 1/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3

InChI_3D 1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m0/s1

AuxInfo 1/0/N:35,36,32,31,34,33,30,29,37,38,7,6,39,9,10,8,19,15,14,40,12,11,18,17,13,16,5,4,26,25,22,21,24,23,20,1,2,27,3,28,42,41/E:(1,2)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;w8;w9;w10;s6;s7;s8;s9;s10;;s5w16;s11w14;s12w15;s13w17;w18;d19;;s3s26;s2s26;s1;s20;s21;s22;s23;s24;s25;s25;s28;s28;s19;s24s39;d3;s27;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s42;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-3.467,-.0025,0;-6.9239,-5.0075,0;-6.9224,-6.0075,0;-5.1962,-2.005,0;-8.6501,-9.01,0;-10.3778,-12.0126,0;-5.1947,-3.005,0;-8.6516,-8.01,0;-10.3793,-11.0126,0;-6.0586,-4.5063,0;-7.7877,-6.5088,0;-4.3309,-1.5038,0;-9.5154,-9.5113,0;-11.2431,-12.5138,0;-8.6414,-15.01,0;-4.3323,-.5038,0;-6.06,-3.5063,0;-7.7863,-7.5088,0;-9.514,-10.5113,0;-11.2417,-13.5138,0;-7.7761,-14.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1991,-.005,0;-6.9268,-3.0075,0;-6.9195,-8.0075,0;-8.6472,-11.01,0;-12.107,-14.0151,0;-6.9094,-15.0075,0;-7.7776,-13.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.5082,-14.5113,0;-10.3749,-14.0126,0;.8653,-.5013,0;.605,2.6473,0;-2.5996,-1.0013,0;-3.4678,.4975,0;-7.3573,-4.7582,0;-6.4891,-6.2569,0;-5.6296,-1.7557,0;-8.2168,-9.2594,0;-9.9445,-12.2619,0;-4.7614,-3.2544,0;-9.085,-7.7607,0;-10.8127,-10.7632,0;-5.6252,-4.7557,0;-8.2211,-6.2594,0;-3.8975,-1.7531,0;-9.9488,-9.2619,0;-11.6765,-12.2644,0;-8.6407,-15.51,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4485,-.4384,0;-4.9497,.4283,0;-5.6325,.2443,0;-6.6774,-2.5742,0;-7.1762,-3.4409,0;-7.3602,-2.7582,0;-7.1689,-8.4409,0;-6.6702,-7.5742,0;-6.4862,-8.2569,0;-8.8966,-11.4434,0;-8.3979,-10.5767,0;-8.2139,-11.2594,0;-12.3576,-13.5824,0;-11.8563,-14.4477,0;-12.5396,-14.2657,0;-7.1587,-15.4409,0;-6.66,-14.5741,0;-6.476,-15.2569,0;-7.2776,-13.5081,0;-8.2776,-13.5095,0;-7.7783,-13.0088,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.2588,-14.0779,0;-9.7575,-14.9447,0;-10.6243,-14.4459,0;-10.1256,-13.5792,0;1.0977,2.7322,0;

Duplicates ChEBI181897_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.sdf

Formula	C₄₀H₅₄O₂
MW	566.87
InChIKey	BHDQEDUHXBQKIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.59
logP	10.9217
PSA	37.3
MR	187.694
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.18964
PM7_Total_Energy_ev	-6230.6155
PM7_Electronic_Energy_ev	-57936.42972
PM7_Dipole_Debye	6.19502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.858
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	714.15
PM7_COSMO_Volue_cubic_ang	810.95
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	7.858
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	2.8497052999417587
OPENEYE_Name	(6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C
InChI	1/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3
InChI_3D	1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m0/s1
AuxInfo	1/0/N:35,36,32,31,34,33,30,29,37,38,7,6,39,9,10,8,19,15,14,40,12,11,18,17,13,16,5,4,26,25,22,21,24,23,20,1,2,27,3,28,42,41/E:(1,2)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;w8;w9;w10;s6;s7;s8;s9;s10;;s5w16;s11w14;s12w15;s13w17;w18;d19;;s3s26;s2s26;s1;s20;s21;s22;s23;s24;s25;s25;s28;s28;s19;s24s39;d3;s27;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s42;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-3.467,-.0025,0;-6.9239,-5.0075,0;-6.9224,-6.0075,0;-5.1962,-2.005,0;-8.6501,-9.01,0;-10.3778,-12.0126,0;-5.1947,-3.005,0;-8.6516,-8.01,0;-10.3793,-11.0126,0;-6.0586,-4.5063,0;-7.7877,-6.5088,0;-4.3309,-1.5038,0;-9.5154,-9.5113,0;-11.2431,-12.5138,0;-8.6414,-15.01,0;-4.3323,-.5038,0;-6.06,-3.5063,0;-7.7863,-7.5088,0;-9.514,-10.5113,0;-11.2417,-13.5138,0;-7.7761,-14.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1991,-.005,0;-6.9268,-3.0075,0;-6.9195,-8.0075,0;-8.6472,-11.01,0;-12.107,-14.0151,0;-6.9094,-15.0075,0;-7.7776,-13.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.5082,-14.5113,0;-10.3749,-14.0126,0;.8653,-.5013,0;.605,2.6473,0;-2.5996,-1.0013,0;-3.4678,.4975,0;-7.3573,-4.7582,0;-6.4891,-6.2569,0;-5.6296,-1.7557,0;-8.2168,-9.2594,0;-9.9445,-12.2619,0;-4.7614,-3.2544,0;-9.085,-7.7607,0;-10.8127,-10.7632,0;-5.6252,-4.7557,0;-8.2211,-6.2594,0;-3.8975,-1.7531,0;-9.9488,-9.2619,0;-11.6765,-12.2644,0;-8.6407,-15.51,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4485,-.4384,0;-4.9497,.4283,0;-5.6325,.2443,0;-6.6774,-2.5742,0;-7.1762,-3.4409,0;-7.3602,-2.7582,0;-7.1689,-8.4409,0;-6.6702,-7.5742,0;-6.4862,-8.2569,0;-8.8966,-11.4434,0;-8.3979,-10.5767,0;-8.2139,-11.2594,0;-12.3576,-13.5824,0;-11.8563,-14.4477,0;-12.5396,-14.2657,0;-7.1587,-15.4409,0;-6.66,-14.5741,0;-6.476,-15.2569,0;-7.2776,-13.5081,0;-8.2776,-13.5095,0;-7.7783,-13.0088,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.2588,-14.0779,0;-9.7575,-14.9447,0;-10.6243,-14.4459,0;-10.1256,-13.5792,0;1.0977,2.7322,0;
Duplicates	ChEBI181897_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181897_s0_t0.sdf