CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186863_s0 (101349)

Formula C₂₅H₄₀O₂

MW 372.59

InChIKey VMXBEUNFNFIWLY-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 7.4669

PSA 37.3

MR 117.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.49212

PM7_Total_Energy_ev -4202.58781

PM7_Electronic_Energy_ev -40844.88606

PM7_Dipole_Debye 2.62541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 406.32

PM7_COSMO_Volue_cubic_ang 531.85

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.2730544016661036

OPENEYE_Name (~{E})-5-[(4~{a}~{R},5~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-5-(4-methylpent-3-enyl)-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid

SMILES C1(=C(C2(CCCC(C2CC1)(C)CCC=C(C)C)C)CCC(=CC(=O)O)C)C

Canonical_SMILES CC(=CCC[C@]1(C)CCC[C@]2([C@@H]1CCC(=C2CC/C(=C/C(=O)O)/C)C)C)C

InChI 1/C25H40O2/c1-18(2)9-7-14-24(5)15-8-16-25(6)21(20(4)11-13-22(24)25)12-10-19(3)17-23(26)27/h9,17,22H,7-8,10-16H2,1-6H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H40O2/c1-18(2)9-7-14-24(5)15-8-16-25(6)21(20(4)11-13-22(24)25)12-10-19(3)17-23(26)27/h9,17,22H,7-8,10-16H2,1-6H3,(H,26,27)/b19-17+/t22-,24-,25-/m1/s1

AuxInfo 1/1/N:18,19,17,16,21,20,23,10,4,24,8,22,9,25,12,11,3,6,5,1,2,13,7,15,14,26,27/E:(1,2)(26,27)/F:18,19,17,16,21,20,23,10,4,24,8,22,9,25,12,11,3,6,5,1,2,13,7,15,14,27,26/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s3;s1;s8;;s10;s10;s9;s2s11s13;s12s13;s1;s5;s6;s6;s14;s15;s2;s4;s5s22;s15s23;d7;s7;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;.8679,-.4978,0;.0007,-3.9975,0;.6641,3.8032,0;.8669,-3.4978,0;-.3201,3.6258,0;-.8651,-3.4972,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;1.7328,-3.9981,0;-.6585,2.6848,0;-.9658,4.3893,0;.8716,.5009,0;3.724,2.8547,0;.8676,-1.4978,0;1.3098,3.0396,0;.8673,-2.4978,0;1.9555,2.276,0;-.8648,-2.4972,0;-1.7313,-3.997,0;.0006,-4.4975,0;.8333,4.2737,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.4827,-4.431,0;1.9829,-3.5651,0;2.1657,-4.2482,0;-.188,2.5156,0;-1.129,2.854,0;-.8277,2.2143,0;-1.3476,4.0665,0;-.584,4.7122,0;-1.2886,4.7711,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.3676,-1.498,0;.3676,-1.4976,0;1.6916,3.3624,0;.928,2.7167,0;1.3673,-2.498,0;.3673,-2.4976,0;1.5737,1.9531,0;2.3373,2.5988,0;-2.1642,-3.7468,0;

Duplicates ChEBI186863_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.sdf

Formula	C₂₅H₄₀O₂
MW	372.59
InChIKey	VMXBEUNFNFIWLY-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	7.4669
PSA	37.3
MR	117.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.49212
PM7_Total_Energy_ev	-4202.58781
PM7_Electronic_Energy_ev	-40844.88606
PM7_Dipole_Debye	2.62541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	406.32
PM7_COSMO_Volue_cubic_ang	531.85
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.2730544016661036
OPENEYE_Name	(~{E})-5-[(4~{a}~{R},5~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-5-(4-methylpent-3-enyl)-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid
SMILES	C1(=C(C2(CCCC(C2CC1)(C)CCC=C(C)C)C)CCC(=CC(=O)O)C)C
Canonical_SMILES	CC(=CCC[C@]1(C)CCC[C@]2([C@@H]1CCC(=C2CC/C(=C/C(=O)O)/C)C)C)C
InChI	1/C25H40O2/c1-18(2)9-7-14-24(5)15-8-16-25(6)21(20(4)11-13-22(24)25)12-10-19(3)17-23(26)27/h9,17,22H,7-8,10-16H2,1-6H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H40O2/c1-18(2)9-7-14-24(5)15-8-16-25(6)21(20(4)11-13-22(24)25)12-10-19(3)17-23(26)27/h9,17,22H,7-8,10-16H2,1-6H3,(H,26,27)/b19-17+/t22-,24-,25-/m1/s1
AuxInfo	1/1/N:18,19,17,16,21,20,23,10,4,24,8,22,9,25,12,11,3,6,5,1,2,13,7,15,14,26,27/E:(1,2)(26,27)/F:18,19,17,16,21,20,23,10,4,24,8,22,9,25,12,11,3,6,5,1,2,13,7,15,14,27,26/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s3;s1;s8;;s10;s10;s9;s2s11s13;s12s13;s1;s5;s6;s6;s14;s15;s2;s4;s5s22;s15s23;d7;s7;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;.8679,-.4978,0;.0007,-3.9975,0;.6641,3.8032,0;.8669,-3.4978,0;-.3201,3.6258,0;-.8651,-3.4972,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;1.7328,-3.9981,0;-.6585,2.6848,0;-.9658,4.3893,0;.8716,.5009,0;3.724,2.8547,0;.8676,-1.4978,0;1.3098,3.0396,0;.8673,-2.4978,0;1.9555,2.276,0;-.8648,-2.4972,0;-1.7313,-3.997,0;.0006,-4.4975,0;.8333,4.2737,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.4827,-4.431,0;1.9829,-3.5651,0;2.1657,-4.2482,0;-.188,2.5156,0;-1.129,2.854,0;-.8277,2.2143,0;-1.3476,4.0665,0;-.584,4.7122,0;-1.2886,4.7711,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.3676,-1.498,0;.3676,-1.4976,0;1.6916,3.3624,0;.928,2.7167,0;1.3673,-2.498,0;.3673,-2.4976,0;1.5737,1.9531,0;2.3373,2.5988,0;-2.1642,-3.7468,0;
Duplicates	ChEBI186863_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186863_s0.sdf