CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185363_s0 (99998)

Formula C₂₇H₄₀O₂

MW 396.61

InChIKey IXMBIKPYQQTHKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 6.7638

PSA 40.46

MR 128.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.07626

PM7_Total_Energy_ev -4446.2158

PM7_Electronic_Energy_ev -36735.54844

PM7_Dipole_Debye 2.0974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.953

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 504.67

PM7_COSMO_Volue_cubic_ang 562.79

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 7.953

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 2.598004181064271

OPENEYE_Name (1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C)CCCO)C)C

Canonical_SMILES OCCC/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C

InChI 1/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3

InChI_3D 1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1

AuxInfo 1/0/N:21,22,20,19,23,24,5,6,7,26,9,11,8,10,25,4,3,27,15,16,13,14,12,2,17,1,18,29,28/E:(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;w7;s5;s7;s6;s4w10;s8w9;w11;s2;;s15s16;s1s16;s2;s12;s13;s14;s18;s18;s14;s25;s26;s17;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-7.795,-1.5088,0;-4.3309,-1.5038,0;-9.5285,-.5113,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;;-.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;-10.3967,.9874,0;-2.7195,.8296,0;-2.34,2.6473,0;-11.2605,-.5138,0;-12.1258,-1.0151,0;-12.9911,-1.5163,0;.605,2.6473,0;-13.8564,-2.0176,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-7.7957,-1.0088,0;-4.3316,-1.0038,0;-9.0958,-.2607,0;.4925,.0863,0;.1701,-.4702,0;-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;-9.8967,.9882,0;-10.8967,.9867,0;-10.3974,1.4874,0;-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;-11.5112,-.0812,0;-11.0099,-.9465,0;-12.3765,-.5824,0;-11.8752,-1.4477,0;-13.2418,-1.0837,0;-12.7405,-1.949,0;1.0977,2.7322,0;-14.2898,-1.7682,0;

Duplicates ChEBI185363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.sdf

Formula	C₂₇H₄₀O₂
MW	396.61
InChIKey	IXMBIKPYQQTHKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	6.7638
PSA	40.46
MR	128.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.07626
PM7_Total_Energy_ev	-4446.2158
PM7_Electronic_Energy_ev	-36735.54844
PM7_Dipole_Debye	2.0974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.953
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	504.67
PM7_COSMO_Volue_cubic_ang	562.79
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	7.953
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	2.598004181064271
OPENEYE_Name	(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C)CCCO)C)C
Canonical_SMILES	OCCC/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C
InChI	1/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3
InChI_3D	1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1
AuxInfo	1/0/N:21,22,20,19,23,24,5,6,7,26,9,11,8,10,25,4,3,27,15,16,13,14,12,2,17,1,18,29,28/E:(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;w7;s5;s7;s6;s4w10;s8w9;w11;s2;;s15s16;s1s16;s2;s12;s13;s14;s18;s18;s14;s25;s26;s17;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-8.6603,-2.0101,0;-9.527,-1.5113,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-7.795,-1.5088,0;-4.3309,-1.5038,0;-9.5285,-.5113,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-10.3952,-.0126,0;;-.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;-10.3967,.9874,0;-2.7195,.8296,0;-2.34,2.6473,0;-11.2605,-.5138,0;-12.1258,-1.0151,0;-12.9911,-1.5163,0;.605,2.6473,0;-13.8564,-2.0176,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.6596,-2.5101,0;-9.9597,-1.7619,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-7.7957,-1.0088,0;-4.3316,-1.0038,0;-9.0958,-.2607,0;.4925,.0863,0;.1701,-.4702,0;-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;-9.8967,.9882,0;-10.8967,.9867,0;-10.3974,1.4874,0;-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;-11.5112,-.0812,0;-11.0099,-.9465,0;-12.3765,-.5824,0;-11.8752,-1.4477,0;-13.2418,-1.0837,0;-12.7405,-1.949,0;1.0977,2.7322,0;-14.2898,-1.7682,0;
Duplicates	ChEBI185363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185363_s0.sdf