CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178015 (94212)

Formula C₂₅H₄₀O₃

MW 388.59

InChIKey QWGDZWGWMIPRQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.3326

PSA 49.69

MR 117.674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.33601

PM7_Total_Energy_ev -4496.92129

PM7_Electronic_Energy_ev -40558.6799

PM7_Dipole_Debye 2.28439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 449.67

PM7_COSMO_Volue_cubic_ang 532.67

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.013842042409414

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-isohexyloxy-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3OCCCC(C)C)C)CC(CC1O)O

Canonical_SMILES CC(CCCO[C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C

InChI 1/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3

InChI_3D 1S/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3/b19-9+,20-10-/t21-,22+,23+,24+,25+/m1/s1

AuxInfo 1/0/N:20,21,4,19,9,22,23,8,6,5,10,11,12,24,7,13,25,1,3,2,16,15,14,17,18,27,26,28/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s7s13;s11;s12s15s17;s18;;;;s22;s22;s20s21s23;s14;s16;s17s24;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;-.2531,5.4781,0;.2539,6.7983,0;1.4738,4.0575,0;1.0672,4.9711,0;1.8805,3.144,0;.6605,5.8847,0;3.203,-6.1435,0;-.8656,-4.2011,0;2.2871,2.2304,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-.0497,5.0213,0;-.4564,5.9348,0;-.7098,5.2747,0;-.2029,6.595,0;.7107,7.0016,0;.0505,7.2551,0;1.9306,4.2609,0;1.017,3.8542,0;.6104,4.7678,0;1.524,5.1745,0;2.3373,3.3473,0;1.4237,2.9406,0;1.1173,6.088,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;

Duplicates ChEBI178015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.sdf

Formula	C₂₅H₄₀O₃
MW	388.59
InChIKey	QWGDZWGWMIPRQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.3326
PSA	49.69
MR	117.674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.33601
PM7_Total_Energy_ev	-4496.92129
PM7_Electronic_Energy_ev	-40558.6799
PM7_Dipole_Debye	2.28439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	449.67
PM7_COSMO_Volue_cubic_ang	532.67
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.013842042409414
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-isohexyloxy-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3OCCCC(C)C)C)CC(CC1O)O
Canonical_SMILES	CC(CCCO[C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C
InChI	1/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3
InChI_3D	1S/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3/b19-9+,20-10-/t21-,22+,23+,24+,25+/m1/s1
AuxInfo	1/0/N:20,21,4,19,9,22,23,8,6,5,10,11,12,24,7,13,25,1,3,2,16,15,14,17,18,27,26,28/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s7s13;s11;s12s15s17;s18;;;;s22;s22;s20s21s23;s14;s16;s17s24;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;-.2531,5.4781,0;.2539,6.7983,0;1.4738,4.0575,0;1.0672,4.9711,0;1.8805,3.144,0;.6605,5.8847,0;3.203,-6.1435,0;-.8656,-4.2011,0;2.2871,2.2304,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-.0497,5.0213,0;-.4564,5.9348,0;-.7098,5.2747,0;-.2029,6.595,0;.7107,7.0016,0;.0505,7.2551,0;1.9306,4.2609,0;1.017,3.8542,0;.6104,4.7678,0;1.524,5.1745,0;2.3373,3.3473,0;1.4237,2.9406,0;1.1173,6.088,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;
Duplicates	ChEBI178015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178015.sdf