CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177894 (94126)

Formula C₂₅H₄₀

MW 340.59

InChIKey KEWHXPJNBRKPIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

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 7.25

logP 8.1782

PSA 0

MR 115.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.35312

PM7_Total_Energy_ev -3610.33897

PM7_Electronic_Energy_ev -34894.06013

PM7_Dipole_Debye 1.22397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 1.283

PM7_COSMO_Area_square_ang 393.35

PM7_COSMO_Volue_cubic_ang 520.15

PM7_Electron_Affinity_ev -1.283

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -3.842

PM7_Electronigativity_ev 3.842

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 1.4400940487804879

OPENEYE_Name (1~{R},4~{E},9~{S},11~{R})-11-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

SMILES C1=C(CCC2C(C(=C)CC1)CC2(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES C/C(=CCC[C@]1(C)C[C@H]2[C@H]1CC/C(=C/CCC2=C)/C)/CCC=C(C)C

InChI 1/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3

InChI_3D 1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/b20-13+,21-12+/t23-,24-,25-/m1/s1

AuxInfo 1/0/N:18,19,20,17,4,21,22,9,23,5,24,1,6,11,10,12,25,13,7,8,2,3,14,15,16/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;;d5;w6;s1;s2;s3s9;s10;;s3s13;s12s14;s13s15;s2;s7;s7;s8;s16;s5;s6;s8s22;s16s23;s1;s4;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-5.6746,-7.0688,0;-2.6818,-5.0579,0;-5.8482,-8.0536,0;-2.8555,-6.0427,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;-5.0822,-8.6964,0;-6.7879,-8.3956,0;-2.0894,-6.6855,0;1.4406,-5.4198,0;-4.7349,-6.7268,0;-1.7421,-4.7159,0;-3.7952,-6.3847,0;-.8024,-4.3739,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;-6.0576,-6.7474,0;-3.0648,-4.7365,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;-4.7608,-8.3133,0;-5.4036,-9.0794,0;-4.6991,-9.0178,0;-6.6169,-8.8654,0;-6.9589,-7.9258,0;-7.2577,-8.5666,0;-2.4108,-7.0685,0;-1.768,-6.3025,0;-1.7064,-7.0069,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-4.5639,-7.1966,0;-4.9059,-6.2569,0;-1.9131,-4.246,0;-1.5711,-5.1857,0;-3.6242,-6.8546,0;-3.9662,-5.9149,0;-.6314,-4.8437,0;-.9735,-3.904,0;

Duplicates ChEBI177894

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	KEWHXPJNBRKPIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
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	7.25
logP	8.1782
PSA	0
MR	115.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.35312
PM7_Total_Energy_ev	-3610.33897
PM7_Electronic_Energy_ev	-34894.06013
PM7_Dipole_Debye	1.22397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	1.283
PM7_COSMO_Area_square_ang	393.35
PM7_COSMO_Volue_cubic_ang	520.15
PM7_Electron_Affinity_ev	-1.283
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-3.842
PM7_Electronigativity_ev	3.842
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	1.4400940487804879
OPENEYE_Name	(1~{R},4~{E},9~{S},11~{R})-11-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene
SMILES	C1=C(CCC2C(C(=C)CC1)CC2(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CCC[C@]1(C)C[C@H]2[C@H]1CC/C(=C/CCC2=C)/C)/CCC=C(C)C
InChI	1/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3
InChI_3D	1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/b20-13+,21-12+/t23-,24-,25-/m1/s1
AuxInfo	1/0/N:18,19,20,17,4,21,22,9,23,5,24,1,6,11,10,12,25,13,7,8,2,3,14,15,16/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;;d5;w6;s1;s2;s3s9;s10;;s3s13;s12s14;s13s15;s2;s7;s7;s8;s16;s5;s6;s8s22;s16s23;s1;s4;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-5.6746,-7.0688,0;-2.6818,-5.0579,0;-5.8482,-8.0536,0;-2.8555,-6.0427,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;-5.0822,-8.6964,0;-6.7879,-8.3956,0;-2.0894,-6.6855,0;1.4406,-5.4198,0;-4.7349,-6.7268,0;-1.7421,-4.7159,0;-3.7952,-6.3847,0;-.8024,-4.3739,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;-6.0576,-6.7474,0;-3.0648,-4.7365,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;-4.7608,-8.3133,0;-5.4036,-9.0794,0;-4.6991,-9.0178,0;-6.6169,-8.8654,0;-6.9589,-7.9258,0;-7.2577,-8.5666,0;-2.4108,-7.0685,0;-1.768,-6.3025,0;-1.7064,-7.0069,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-4.5639,-7.1966,0;-4.9059,-6.2569,0;-1.9131,-4.246,0;-1.5711,-5.1857,0;-3.6242,-6.8546,0;-3.9662,-5.9149,0;-.6314,-4.8437,0;-.9735,-3.904,0;
Duplicates	ChEBI177894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177894.sdf