CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181745_s0_t0 (97172)

Formula C₄₀H₅₂O₂

MW 564.85

InChIKey JQSLJBXSPJMQQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 13

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 10.16

logP 10.6977

PSA 37.3

MR 187.22

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.47048

PM7_Total_Energy_ev -6203.01228

PM7_Electronic_Energy_ev -56075.49442

PM7_Dipole_Debye 6.53725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.795

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 713.86

PM7_COSMO_Volue_cubic_ang 790.69

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 7.795

PM7_Energy_Gap_ev 6.745

PM7_Global_Hardness_ev 3.3725

PM7_Global_Softness_ev 0.2965159377316531

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -0.843125

PM7_Electrophilicity_ev 2.8997044106745737

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},21~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-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=CC=C(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(/C=C/C=C(C)C)C)C

InChI 1/C40H52O2/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/h11-28,38,41H,29H2,1-10H3

InChI_3D 1S/C40H52O2/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/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,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:37,38,34,33,36,35,32,31,39,40,7,6,11,9,10,8,21,17,16,15,13,12,20,19,14,18,5,4,28,27,24,23,26,25,22,1,2,29,3,30,42,41/E:(1,2)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;;w8;w9;w10;w11;s6;s7;s8;s9;s10;s11;s5w18;s12w16;s13w17;s14w19;s15w20;d21;;s3s28;s2s28;s1;s22;s23;s24;s25;s26;s27;s27;s30;s30;d3;s29;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s29;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;s39;s40;s40;s40;s42;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-11.2634,1.4862,0;-12.9999,4.4837,0;-11.2722,7.4862,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-12.1375,6.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.0013,5.4837,0;-11.2736,8.4862,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-12.136,5.9849,0;-10.4083,8.9874,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-11.2605,-.5138,0;-12.9969,2.4837,0;-11.2693,5.4862,0;-10.4098,9.9874,0;-9.5416,8.4887,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;.605,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-11.6961,1.2355,0;-13.4325,4.233,0;-10.8388,7.2368,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-12.5708,7.2343,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.4347,5.733,0;-11.707,8.7355,0;-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;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-13.2476,2.9163,0;-12.7463,2.051,0;-13.4296,2.233,0;-11.0199,5.9195,0;-11.5186,5.0528,0;-10.8359,5.2368,0;-10.9098,9.9867,0;-9.9098,9.9881,0;-10.4105,10.4874,0;-9.2922,8.9221,0;-9.7909,8.0553,0;-9.1082,8.2393,0;-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;1.0977,2.7322,0;

Duplicates ChEBI181745_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.sdf

Formula	C₄₀H₅₂O₂
MW	564.85
InChIKey	JQSLJBXSPJMQQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	13
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	10.16
logP	10.6977
PSA	37.3
MR	187.22
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.47048
PM7_Total_Energy_ev	-6203.01228
PM7_Electronic_Energy_ev	-56075.49442
PM7_Dipole_Debye	6.53725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.795
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	713.86
PM7_COSMO_Volue_cubic_ang	790.69
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	7.795
PM7_Energy_Gap_ev	6.745
PM7_Global_Hardness_ev	3.3725
PM7_Global_Softness_ev	0.2965159377316531
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-0.843125
PM7_Electrophilicity_ev	2.8997044106745737
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},21~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-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=CC=C(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(/C=C/C=C(C)C)C)C
InChI	1/C40H52O2/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/h11-28,38,41H,29H2,1-10H3
InChI_3D	1S/C40H52O2/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/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,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:37,38,34,33,36,35,32,31,39,40,7,6,11,9,10,8,21,17,16,15,13,12,20,19,14,18,5,4,28,27,24,23,26,25,22,1,2,29,3,30,42,41/E:(1,2)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;;;;w8;w9;w10;w11;s6;s7;s8;s9;s10;s11;s5w18;s12w16;s13w17;s14w19;s15w20;d21;;s3s28;s2s28;s1;s22;s23;s24;s25;s26;s27;s27;s30;s30;d3;s29;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s29;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;s39;s40;s40;s40;s42;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-11.2634,1.4862,0;-12.9999,4.4837,0;-11.2722,7.4862,0;-6.0629,-1.5063,0;-10.3967,.9874,0;-12.1331,3.9849,0;-12.1375,6.9849,0;-7.795,-1.5088,0;-9.5285,-.5113,0;-4.3309,-1.5038,0;-11.2649,2.4862,0;-13.0013,5.4837,0;-11.2736,8.4862,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;-12.1317,2.9849,0;-12.136,5.9849,0;-10.4083,8.9874,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-11.2605,-.5138,0;-12.9969,2.4837,0;-11.2693,5.4862,0;-10.4098,9.9874,0;-9.5416,8.4887,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;.605,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-11.6961,1.2355,0;-13.4325,4.233,0;-10.8388,7.2368,0;-6.0637,-1.0063,0;-9.964,1.2381,0;-11.7005,4.2355,0;-12.5708,7.2343,0;-7.7957,-1.0088,0;-9.0958,-.2607,0;-4.3316,-1.0038,0;-10.8323,2.7368,0;-13.4347,5.733,0;-11.707,8.7355,0;-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;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-13.2476,2.9163,0;-12.7463,2.051,0;-13.4296,2.233,0;-11.0199,5.9195,0;-11.5186,5.0528,0;-10.8359,5.2368,0;-10.9098,9.9867,0;-9.9098,9.9881,0;-10.4105,10.4874,0;-9.2922,8.9221,0;-9.7909,8.0553,0;-9.1082,8.2393,0;-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;1.0977,2.7322,0;
Duplicates	ChEBI181745_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t0.sdf