CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189074 (103330)

Formula C₂₅H₄₀

MW 340.59

InChIKey WJFSKYAJAGIPQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.95

logP 7.4137

PSA 0

MR 112.625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.72624

PM7_Total_Energy_ev -3611.82944

PM7_Electronic_Energy_ev -36435.42726

PM7_Dipole_Debye 0.6508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev 1.336

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 484.32

PM7_Electron_Affinity_ev -1.336

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 10.187

PM7_Global_Hardness_ev 5.0935

PM7_Global_Softness_ev 0.19632865416707568

PM7_Chemical_Potential_ev -3.7575

PM7_Electronigativity_ev 3.7575

PM7_Back_Donation_Energy_ev -1.273375

PM7_Electrophilicity_ev 1.3859631147540983

OPENEYE_Name (1~{S},2~{Z},6~{S},7~{S},10~{R},13~{S},16~{S},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,11-diene

SMILES C1=C2C(C(=C3CCC(C3CCC2C)C)C)CC4C1(CCC4C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@]2([C@H]1C[C@H]1C(=C2)[C@H](C)CC[C@@H]2C(=C1C)CC[C@@H]2C)C)C

InChI 1/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h14-17,19-20,22,24H,7-13H2,1-6H3

InChI_3D 1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h14-17,19-20,22,24H,7-13H2,1-6H3/b21-18-/t16-,17+,19-,20-,22+,24-,25+/m0/s1

AuxInfo 1/0/N:23,24,21,20,19,22,8,6,7,5,9,10,11,1,25,16,14,4,17,13,3,12,2,15,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s5;;s7;;s9;;s2s4s11;s3s7;s2s8;s11;s6s13;s9s15;s1s10s15;s4;s14;s16;s18;;;s17s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;-1.1248,3.198,0;-.2588,2.698,0;-1.0725,4.1966,0;-2.0061,4.555,0;-2.5908,2.0731,0;-2.332,1.1072,0;2.5827,-.3364,0;1.6691,-.7431,0;1,1.7321,0;0,1.7321,0;-2.0908,2.9392,0;-1.4659,.6072,0;1.5,.866,0;-2.6354,3.7778,0;2.4781,.6581,0;1,0,0;1.1295,3.7633,0;-2.7034,-.6302,0;-3.9954,2.6765,0;.2882,-1.5987,0;3.6556,2.294,0;2.7656,3.393,0;2.6611,2.3985,0;-.25,-.433,0;-.9431,4.6796,0;-.5787,4.1184,0;-2.4254,4.8273,0;-1.7791,5.0005,0;-3.0238,1.8231,0;-2.9443,2.4267,0;-2.4614,.6242,0;-2.832,1.1072,0;3.0717,-.2325,0;2.7372,-.8119,0;1.9191,-1.1762,0;1.2646,-1.037,0;.9132,2.2245,0;1.4698,1.9031,0;-.4957,1.7973,0;-1.7864,2.5425,0;-1.2159,.1742,0;1,.866,0;-2.989,4.1314,0;2.9781,.6581,0;.8252,4.16,0;1.5262,4.0677,0;1.4339,3.3666,0;-2.3498,-.9838,0;-3.0569,-.2767,0;-3.0569,-.9838,0;-4.3101,3.0651,0;-4.384,2.3619,0;-3.6808,2.2879,0;.745,-1.8021,0;-.1686,-1.3953,0;.0848,-2.0555,0;3.6033,1.7967,0;3.7079,2.7913,0;4.1529,2.2417,0;2.2683,3.4453,0;3.2629,3.3408,0;2.8179,3.8903,0;2.1638,2.4508,0;

Duplicates ChEBI189074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	WJFSKYAJAGIPQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.95
logP	7.4137
PSA	0
MR	112.625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.72624
PM7_Total_Energy_ev	-3611.82944
PM7_Electronic_Energy_ev	-36435.42726
PM7_Dipole_Debye	0.6508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	1.336
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	484.32
PM7_Electron_Affinity_ev	-1.336
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	10.187
PM7_Global_Hardness_ev	5.0935
PM7_Global_Softness_ev	0.19632865416707568
PM7_Chemical_Potential_ev	-3.7575
PM7_Electronigativity_ev	3.7575
PM7_Back_Donation_Energy_ev	-1.273375
PM7_Electrophilicity_ev	1.3859631147540983
OPENEYE_Name	(1~{S},2~{Z},6~{S},7~{S},10~{R},13~{S},16~{S},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,11-diene
SMILES	C1=C2C(C(=C3CCC(C3CCC2C)C)C)CC4C1(CCC4C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1C[C@H]1C(=C2)[C@H](C)CC[C@@H]2C(=C1C)CC[C@@H]2C)C)C
InChI	1/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h14-17,19-20,22,24H,7-13H2,1-6H3
InChI_3D	1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h14-17,19-20,22,24H,7-13H2,1-6H3/b21-18-/t16-,17+,19-,20-,22+,24-,25+/m0/s1
AuxInfo	1/0/N:23,24,21,20,19,22,8,6,7,5,9,10,11,1,25,16,14,4,17,13,3,12,2,15,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s5;;s7;;s9;;s2s4s11;s3s7;s2s8;s11;s6s13;s9s15;s1s10s15;s4;s14;s16;s18;;;s17s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;-1.1248,3.198,0;-.2588,2.698,0;-1.0725,4.1966,0;-2.0061,4.555,0;-2.5908,2.0731,0;-2.332,1.1072,0;2.5827,-.3364,0;1.6691,-.7431,0;1,1.7321,0;0,1.7321,0;-2.0908,2.9392,0;-1.4659,.6072,0;1.5,.866,0;-2.6354,3.7778,0;2.4781,.6581,0;1,0,0;1.1295,3.7633,0;-2.7034,-.6302,0;-3.9954,2.6765,0;.2882,-1.5987,0;3.6556,2.294,0;2.7656,3.393,0;2.6611,2.3985,0;-.25,-.433,0;-.9431,4.6796,0;-.5787,4.1184,0;-2.4254,4.8273,0;-1.7791,5.0005,0;-3.0238,1.8231,0;-2.9443,2.4267,0;-2.4614,.6242,0;-2.832,1.1072,0;3.0717,-.2325,0;2.7372,-.8119,0;1.9191,-1.1762,0;1.2646,-1.037,0;.9132,2.2245,0;1.4698,1.9031,0;-.4957,1.7973,0;-1.7864,2.5425,0;-1.2159,.1742,0;1,.866,0;-2.989,4.1314,0;2.9781,.6581,0;.8252,4.16,0;1.5262,4.0677,0;1.4339,3.3666,0;-2.3498,-.9838,0;-3.0569,-.2767,0;-3.0569,-.9838,0;-4.3101,3.0651,0;-4.384,2.3619,0;-3.6808,2.2879,0;.745,-1.8021,0;-.1686,-1.3953,0;.0848,-2.0555,0;3.6033,1.7967,0;3.7079,2.7913,0;4.1529,2.2417,0;2.2683,3.4453,0;3.2629,3.3408,0;2.8179,3.8903,0;2.1638,2.4508,0;
Duplicates	ChEBI189074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189074.sdf