CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191389 (105212)

Formula C₂₅H₄₂O

MW 358.61

InChIKey NSHZOWJAHBYWHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.06

logP 6.2983

PSA 20.23

MR 112.139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.21689

PM7_Total_Energy_ev -3933.73022

PM7_Electronic_Energy_ev -41474.56059

PM7_Dipole_Debye 1.77055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 2.7

PM7_COSMO_Area_square_ang 372.4

PM7_COSMO_Volue_cubic_ang 496.04

PM7_Electron_Affinity_ev -2.7

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 12.139

PM7_Global_Hardness_ev 6.0695

PM7_Global_Softness_ev 0.16475821731608864

PM7_Chemical_Potential_ev -3.3695

PM7_Electronigativity_ev 3.3695

PM7_Back_Donation_Energy_ev -1.517375

PM7_Electrophilicity_ev 0.9352937021171431

OPENEYE_Name (1~{R},2~{S},3~{R},6~{S},7~{S},10~{S},11~{R},13~{R},16~{R},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-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)C)C

Canonical_SMILES CC([C@H]1CC[C@]2([C@H]1C[C@@]1(O)[C@H](C2)[C@@H](C)CC[C@@]23[C@]1(C)[C@@H]2CC[C@@H]3C)C)C

InChI 1/C25H42O/c1-15(2)18-10-11-22(5)13-19-16(3)9-12-24-17(4)7-8-21(24)23(24,6)25(19,26)14-20(18)22/h15-21,26H,7-14H2,1-6H3

InChI_3D 1S/C25H42O/c1-15(2)18-10-11-22(5)13-19-16(3)9-12-24-17(4)7-8-21(24)23(24,6)25(19,26)14-20(18)22/h15-21,26H,7-14H2,1-6H3/t16-,17-,18+,19+,20-,21-,22+,23-,24-,25+/m0/s1

AuxInfo 1/0/N:23,24,19,20,21,22,2,1,3,4,6,5,7,8,25,12,14,13,10,11,9,16,17,15,18,26/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1;s7;s8;s3s10;s4s11;s2;s5s9s14;s6s7s11;s9s15;s8s10s17;s12;s14;s16;s17;;;s13s23s24;s18;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;s24;s25;s26;/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;2.3574,-1.1332,0;4.0031,3.2854,0;2.6318,2.9399,0;3.4902,2.427,0;2.0788,1.2346,0;-.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;1.0523,.4973,0;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;2.82,-.9436,0;1.8947,-1.3228,0;2.547,-1.5959,0;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;3.2338,1.9978,0;1.5788,1.2271,0;

Duplicates ChEBI191389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.sdf

Formula	C₂₅H₄₂O
MW	358.61
InChIKey	NSHZOWJAHBYWHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.06
logP	6.2983
PSA	20.23
MR	112.139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.21689
PM7_Total_Energy_ev	-3933.73022
PM7_Electronic_Energy_ev	-41474.56059
PM7_Dipole_Debye	1.77055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	2.7
PM7_COSMO_Area_square_ang	372.4
PM7_COSMO_Volue_cubic_ang	496.04
PM7_Electron_Affinity_ev	-2.7
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	12.139
PM7_Global_Hardness_ev	6.0695
PM7_Global_Softness_ev	0.16475821731608864
PM7_Chemical_Potential_ev	-3.3695
PM7_Electronigativity_ev	3.3695
PM7_Back_Donation_Energy_ev	-1.517375
PM7_Electrophilicity_ev	0.9352937021171431
OPENEYE_Name	(1~{R},2~{S},3~{R},6~{S},7~{S},10~{S},11~{R},13~{R},16~{R},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-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)C)C
Canonical_SMILES	CC([C@H]1CC[C@]2([C@H]1C[C@@]1(O)[C@H](C2)[C@@H](C)CC[C@@]23[C@]1(C)[C@@H]2CC[C@@H]3C)C)C
InChI	1/C25H42O/c1-15(2)18-10-11-22(5)13-19-16(3)9-12-24-17(4)7-8-21(24)23(24,6)25(19,26)14-20(18)22/h15-21,26H,7-14H2,1-6H3
InChI_3D	1S/C25H42O/c1-15(2)18-10-11-22(5)13-19-16(3)9-12-24-17(4)7-8-21(24)23(24,6)25(19,26)14-20(18)22/h15-21,26H,7-14H2,1-6H3/t16-,17-,18+,19+,20-,21-,22+,23-,24-,25+/m0/s1
AuxInfo	1/0/N:23,24,19,20,21,22,2,1,3,4,6,5,7,8,25,12,14,13,10,11,9,16,17,15,18,26/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1;s7;s8;s3s10;s4s11;s2;s5s9s14;s6s7s11;s9s15;s8s10s17;s12;s14;s16;s17;;;s13s23s24;s18;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;s24;s25;s26;/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;2.3574,-1.1332,0;4.0031,3.2854,0;2.6318,2.9399,0;3.4902,2.427,0;2.0788,1.2346,0;-.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;1.0523,.4973,0;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;2.82,-.9436,0;1.8947,-1.3228,0;2.547,-1.5959,0;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;3.2338,1.9978,0;1.5788,1.2271,0;
Duplicates	ChEBI191389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191389.sdf