CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192908_s0 (106403)

Formula C₃₁H₄₂O₃

MW 462.67

InChIKey HPOMATRGLHSHPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 7.294

PSA 49.83

MR 145.374

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.78146

PM7_Total_Energy_ev -5257.98146

PM7_Electronic_Energy_ev -46306.95882

PM7_Dipole_Debye 6.06641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 559.06

PM7_COSMO_Volue_cubic_ang 633.85

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 3.0178007015767396

OPENEYE_Name (3~{E},5~{E},7~{E},9~{Z},11~{E},13~{E},15~{Z},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15,17-octaen-2-one

SMILES C(=CC=C(C=CC=C(C(=O)C)C)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C

Canonical_SMILES C/C(=CC=C/C=C(/C=C/C=C(/C(=O)C)C)C)/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C

InChI 1/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3

InChI_3D 1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+/t28-,30+,31-/m0/s1

AuxInfo 1/0/N:24,25,26,27,28,29,30,31,1,2,3,4,7,8,5,9,6,10,11,12,18,19,13,14,15,16,17,20,22,23,21,32,34,33/E:(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;w11;s5w7;s6w8;w9s11;w10;s16;;;s18s19;s12;s18s21;s19s21;s13;s14;s15;s16;s17;s22;s22;s23;d17;s21s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:7.1271,5.8299,0;6.6297,6.6974,0;5.6195,3.2362,0;8.1373,9.291,0;6.6195,3.2333,0;7.1373,9.2939,0;6.6246,4.9653,0;7.1322,7.5619,0;5.117,2.3716,0;8.6399,10.1556,0;3.6144,1.51,0;2.6144,1.513,0;7.1221,4.0978,0;6.6348,8.4294,0;4.117,2.3746,0;9.6398,10.1526,0;10.1424,11.0172,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.1221,4.0949,0;5.6348,8.4323,0;3.6195,3.2421,0;10.1373,9.2851,0;9.6449,11.8847,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;11.1424,11.0142,0;2.6018,-.5004,0;-.5954,-2.6508,0;7.6271,5.8284,0;6.1297,6.6988,0;5.3708,3.6699,0;8.386,8.8573,0;6.8682,2.7995,0;6.8886,9.7277,0;6.1246,4.9668,0;7.6322,7.5604,0;5.3657,1.9379,0;8.3911,10.5893,0;3.8632,1.0763,0;2.3657,1.9467,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;8.1206,3.5949,0;8.1235,4.5949,0;8.6221,4.0934,0;5.6362,8.9323,0;5.6333,7.9323,0;5.1348,8.4338,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;10.571,9.5339,0;9.7036,9.0364,0;10.386,8.8514,0;9.2112,11.6359,0;10.0787,12.1334,0;9.3962,12.3184,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;

Duplicates ChEBI192908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.sdf

Formula	C₃₁H₄₂O₃
MW	462.67
InChIKey	HPOMATRGLHSHPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	7.294
PSA	49.83
MR	145.374
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.78146
PM7_Total_Energy_ev	-5257.98146
PM7_Electronic_Energy_ev	-46306.95882
PM7_Dipole_Debye	6.06641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	559.06
PM7_COSMO_Volue_cubic_ang	633.85
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	3.0178007015767396
OPENEYE_Name	(3~{E},5~{E},7~{E},9~{Z},11~{E},13~{E},15~{Z},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILES	C(=CC=C(C=CC=C(C(=O)C)C)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	C/C(=CC=C/C=C(/C=C/C=C(/C(=O)C)C)C)/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
InChI	1/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3
InChI_3D	1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+/t28-,30+,31-/m0/s1
AuxInfo	1/0/N:24,25,26,27,28,29,30,31,1,2,3,4,7,8,5,9,6,10,11,12,18,19,13,14,15,16,17,20,22,23,21,32,34,33/E:(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;w11;s5w7;s6w8;w9s11;w10;s16;;;s18s19;s12;s18s21;s19s21;s13;s14;s15;s16;s17;s22;s22;s23;d17;s21s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:7.1271,5.8299,0;6.6297,6.6974,0;5.6195,3.2362,0;8.1373,9.291,0;6.6195,3.2333,0;7.1373,9.2939,0;6.6246,4.9653,0;7.1322,7.5619,0;5.117,2.3716,0;8.6399,10.1556,0;3.6144,1.51,0;2.6144,1.513,0;7.1221,4.0978,0;6.6348,8.4294,0;4.117,2.3746,0;9.6398,10.1526,0;10.1424,11.0172,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.1221,4.0949,0;5.6348,8.4323,0;3.6195,3.2421,0;10.1373,9.2851,0;9.6449,11.8847,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;11.1424,11.0142,0;2.6018,-.5004,0;-.5954,-2.6508,0;7.6271,5.8284,0;6.1297,6.6988,0;5.3708,3.6699,0;8.386,8.8573,0;6.8682,2.7995,0;6.8886,9.7277,0;6.1246,4.9668,0;7.6322,7.5604,0;5.3657,1.9379,0;8.3911,10.5893,0;3.8632,1.0763,0;2.3657,1.9467,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;8.1206,3.5949,0;8.1235,4.5949,0;8.6221,4.0934,0;5.6362,8.9323,0;5.6333,7.9323,0;5.1348,8.4338,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;10.571,9.5339,0;9.7036,9.0364,0;10.386,8.8514,0;9.2112,11.6359,0;10.0787,12.1334,0;9.3962,12.3184,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;
Duplicates	ChEBI192908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192908_s0.sdf