CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191390 (105213)

Formula C₂₅H₄₂O₂

MW 374.61

InChIKey TXPAICIGWPMOFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

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 6.01

logP 5.2707

PSA 40.46

MR 113.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.73971

PM7_Total_Energy_ev -4228.69847

PM7_Electronic_Energy_ev -44674.90805

PM7_Dipole_Debye 2.8159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev 2.363

PM7_COSMO_Area_square_ang 375.58

PM7_COSMO_Volue_cubic_ang 504.64

PM7_Electron_Affinity_ev -2.363

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 11.922

PM7_Global_Hardness_ev 5.961

PM7_Global_Softness_ev 0.16775708773695688

PM7_Chemical_Potential_ev -3.598

PM7_Electronigativity_ev 3.598

PM7_Back_Donation_Energy_ev -1.49025

PM7_Electrophilicity_ev 1.08585841301795

OPENEYE_Name (1~{R},2~{S},3~{R},6~{S},7~{S},10~{S},11~{R},13~{R},16~{R},17~{S})-2-(hydroxymethyl)-16-isopropyl-6,10,13-trimethyl-pentacyclo[9.7.0.0^{2,7}.0^{3,7}.0^{13,17}]octadecan-1-ol

SMILES C1CC(C23C1C2(C4(CC5C(CCC5(CC4C(CC3)C)C)C(C)C)O)CO)C

Canonical_SMILES OC[C@@]12[C@H]3[C@]2(CC[C@@H]([C@@H]2[C@]1(O)C[C@H]1[C@H](CC[C@@]1(C2)C)C(C)C)C)[C@H](CC3)C

InChI 1/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3

InChI_3D 1S/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25+/m0/s1

AuxInfo 1/0/N:22,23,19,20,21,2,1,3,4,6,5,7,8,24,25,12,14,13,10,11,9,16,15,17,18,27,26/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1;s7;s8;s3s10;s4s11;s2;s5s9s14;s6s7s11;s9s15;s8s10s17;s12;s14;s16;;;s17;s13s22s23;s18;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;/rC:;-.309,-.9511,0;2.3462,-2.4245,0;5.9388,1.2062,0;1.4728,-1.9375,0;5.9239,.2063,0;4.5479,-.9958,0;3.3967,.6396,0;1,0,0;3.552,-1.0854,0;4.3927,.7293,0;3.2715,-2.0453,0;4.9925,1.5294,0;.5,-1.5388,0;1.309,-.9511,0;4.9683,-.0884,0;1.9781,-.2079,0;2.9764,-.2677,0;3.5582,-3.7717,0;-.671,-2.8393,0;6.1197,-1.4063,0;4.0031,3.2854,0;2.6318,2.9399,0;2.1124,.783,0;3.4902,2.427,0;2.4894,-1.1411,0;2.2466,1.774,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;2.6341,-2.8334,0;2.0117,-2.7961,0;6.0501,1.6937,0;6.4353,1.1465,0;1.3326,-2.4175,0;.9737,-1.9076,0;6.4219,.2511,0;6.0205,-.2843,0;5.0312,-1.124,0;4.5056,-1.494,0;2.9134,.7678,0;3.439,1.1379,0;.7061,-.4045,0;3.7622,-.6318,0;4.1825,.2756,0;3.7707,-2.0752,0;5.2027,1.9831,0;.8346,-1.9104,0;4.0515,-3.6898,0;3.065,-3.8536,0;3.6401,-4.2649,0;-1.0426,-2.5048,0;-1.0055,-3.2109,0;-.2994,-3.1739,0;6.4962,-1.0773,0;5.7432,-1.7353,0;6.4487,-1.7828,0;3.5739,3.5419,0;4.4323,3.029,0;4.2596,3.7147,0;2.3753,2.5107,0;2.8882,3.3691,0;2.2025,3.1963,0;1.6169,.8502,0;2.6079,.7159,0;3.2338,1.9978,0;2.7458,-1.5703,0;1.8511,2.0798,0;

Duplicates ChEBI191390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.sdf

Formula	C₂₅H₄₂O₂
MW	374.61
InChIKey	TXPAICIGWPMOFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
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	6.01
logP	5.2707
PSA	40.46
MR	113.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.73971
PM7_Total_Energy_ev	-4228.69847
PM7_Electronic_Energy_ev	-44674.90805
PM7_Dipole_Debye	2.8159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	2.363
PM7_COSMO_Area_square_ang	375.58
PM7_COSMO_Volue_cubic_ang	504.64
PM7_Electron_Affinity_ev	-2.363
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	11.922
PM7_Global_Hardness_ev	5.961
PM7_Global_Softness_ev	0.16775708773695688
PM7_Chemical_Potential_ev	-3.598
PM7_Electronigativity_ev	3.598
PM7_Back_Donation_Energy_ev	-1.49025
PM7_Electrophilicity_ev	1.08585841301795
OPENEYE_Name	(1~{R},2~{S},3~{R},6~{S},7~{S},10~{S},11~{R},13~{R},16~{R},17~{S})-2-(hydroxymethyl)-16-isopropyl-6,10,13-trimethyl-pentacyclo[9.7.0.0^{2,7}.0^{3,7}.0^{13,17}]octadecan-1-ol
SMILES	C1CC(C23C1C2(C4(CC5C(CCC5(CC4C(CC3)C)C)C(C)C)O)CO)C
Canonical_SMILES	OC[C@@]12[C@H]3[C@]2(CC[C@@H]([C@@H]2[C@]1(O)C[C@H]1[C@H](CC[C@@]1(C2)C)C(C)C)C)[C@H](CC3)C
InChI	1/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3
InChI_3D	1S/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25+/m0/s1
AuxInfo	1/0/N:22,23,19,20,21,2,1,3,4,6,5,7,8,24,25,12,14,13,10,11,9,16,15,17,18,27,26/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1;s7;s8;s3s10;s4s11;s2;s5s9s14;s6s7s11;s9s15;s8s10s17;s12;s14;s16;;;s17;s13s22s23;s18;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;/rC:;-.309,-.9511,0;2.3462,-2.4245,0;5.9388,1.2062,0;1.4728,-1.9375,0;5.9239,.2063,0;4.5479,-.9958,0;3.3967,.6396,0;1,0,0;3.552,-1.0854,0;4.3927,.7293,0;3.2715,-2.0453,0;4.9925,1.5294,0;.5,-1.5388,0;1.309,-.9511,0;4.9683,-.0884,0;1.9781,-.2079,0;2.9764,-.2677,0;3.5582,-3.7717,0;-.671,-2.8393,0;6.1197,-1.4063,0;4.0031,3.2854,0;2.6318,2.9399,0;2.1124,.783,0;3.4902,2.427,0;2.4894,-1.1411,0;2.2466,1.774,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;2.6341,-2.8334,0;2.0117,-2.7961,0;6.0501,1.6937,0;6.4353,1.1465,0;1.3326,-2.4175,0;.9737,-1.9076,0;6.4219,.2511,0;6.0205,-.2843,0;5.0312,-1.124,0;4.5056,-1.494,0;2.9134,.7678,0;3.439,1.1379,0;.7061,-.4045,0;3.7622,-.6318,0;4.1825,.2756,0;3.7707,-2.0752,0;5.2027,1.9831,0;.8346,-1.9104,0;4.0515,-3.6898,0;3.065,-3.8536,0;3.6401,-4.2649,0;-1.0426,-2.5048,0;-1.0055,-3.2109,0;-.2994,-3.1739,0;6.4962,-1.0773,0;5.7432,-1.7353,0;6.4487,-1.7828,0;3.5739,3.5419,0;4.4323,3.029,0;4.2596,3.7147,0;2.3753,2.5107,0;2.8882,3.3691,0;2.2025,3.1963,0;1.6169,.8502,0;2.6079,.7159,0;3.2338,1.9978,0;2.7458,-1.5703,0;1.8511,2.0798,0;
Duplicates	ChEBI191390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191390.sdf