CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37526_t0 (12103)

Formula C₂₀H₃₄

MW 274.49

InChIKey CGVXVPQJMYMMIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 9

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 7.41

logP 5.623

PSA 0

MR 89.538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.48185

PM7_Total_Energy_ev -2916.29147

PM7_Electronic_Energy_ev -26944.58145

PM7_Dipole_Debye 0.22398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev 2.757

PM7_COSMO_Area_square_ang 315.99

PM7_COSMO_Volue_cubic_ang 397.13

PM7_Electron_Affinity_ev -2.757

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 12.532

PM7_Global_Hardness_ev 6.266

PM7_Global_Softness_ev 0.15959144589849983

PM7_Chemical_Potential_ev -3.509

PM7_Electronigativity_ev 3.509

PM7_Back_Donation_Energy_ev -1.5665

PM7_Electrophilicity_ev 0.9825312001276731

OPENEYE_Name (1~{R},2~{R},4~{R},6~{S},8~{S},10~{R},11~{S},13~{R},15~{R})-4,8,12,12,15-pentamethyltetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadecane

SMILES C1C2CC(CC3C(C2CC1C)C(CC4C3C4(C)C)C)C

Canonical_SMILES C[C@H]1C[C@@H]2C[C@H](C[C@H]2[C@@H]2[C@@H](C1)[C@H]1[C@H](C1(C)C)C[C@H]2C)C

InChI 1/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3

InChI_3D 1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,1,2,3,4,5,12,13,14,6,7,8,9,10,11,15/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s4;s5;s7s8;s8s9;s1s3;s2s4;s5s10;s9s11;s12;s13;s14;s15;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.273,-1.2171,0;1.309,-.9511,0;-1.1921,-3.0172,0;1.6845,-3.8422,0;-.309,-.9511,0;.5,-1.5388,0;-.2082,-3.1958,0;.9314,-4.5001,0;.5449,-2.5378,0;-.0149,-4.1769,0;1,0,0;-1.666,-2.1366,0;1.4912,-2.861,0;.1783,-5.1581,0;.8171,1.7404,0;-3.0818,-1.108,0;3.2408,-2.8261,0;1.0834,-6.6559,0;-1.4539,-5.7893,0;-.4891,.104,0;.0523,.4973,0;-1.7649,-1.1278,0;-1.2954,-.7176,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.1697,-3.5167,0;-1.6741,-3.1502,0;2.1508,-3.6618,0;1.943,-4.2701,0;-.3983,-1.443,0;.9505,-1.7558,0;-.3412,-2.7138,0;1.2603,-4.8767,0;.6415,-3.0284,0;-.5055,-4.2735,0;1.4891,.104,0;-2.0425,-2.4656,0;1.5682,-2.367,0;.3198,1.6882,0;.7648,2.2377,0;1.3143,1.7927,0;-3.3757,-1.5125,0;-3.4863,-.8141,0;-2.7879,-.7035,0;3.2309,-2.3262,0;3.2508,-3.326,0;3.7407,-2.8162,0;1.5113,-6.3973,0;.6554,-6.9144,0;1.342,-7.0838,0;-1.2735,-6.2556,0;-1.6342,-5.3229,0;-1.9202,-5.9696,0;

Duplicates ChEBI37526_t0;ChEBI37526_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	CGVXVPQJMYMMIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	9
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	7.41
logP	5.623
PSA	0
MR	89.538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.48185
PM7_Total_Energy_ev	-2916.29147
PM7_Electronic_Energy_ev	-26944.58145
PM7_Dipole_Debye	0.22398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	2.757
PM7_COSMO_Area_square_ang	315.99
PM7_COSMO_Volue_cubic_ang	397.13
PM7_Electron_Affinity_ev	-2.757
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	12.532
PM7_Global_Hardness_ev	6.266
PM7_Global_Softness_ev	0.15959144589849983
PM7_Chemical_Potential_ev	-3.509
PM7_Electronigativity_ev	3.509
PM7_Back_Donation_Energy_ev	-1.5665
PM7_Electrophilicity_ev	0.9825312001276731
OPENEYE_Name	(1~{R},2~{R},4~{R},6~{S},8~{S},10~{R},11~{S},13~{R},15~{R})-4,8,12,12,15-pentamethyltetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadecane
SMILES	C1C2CC(CC3C(C2CC1C)C(CC4C3C4(C)C)C)C
Canonical_SMILES	C[C@H]1C[C@@H]2C[C@H](C[C@H]2[C@@H]2[C@@H](C1)[C@H]1[C@H](C1(C)C)C[C@H]2C)C
InChI	1/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3
InChI_3D	1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,1,2,3,4,5,12,13,14,6,7,8,9,10,11,15/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s6;s4;s5;s7s8;s8s9;s1s3;s2s4;s5s10;s9s11;s12;s13;s14;s15;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.273,-1.2171,0;1.309,-.9511,0;-1.1921,-3.0172,0;1.6845,-3.8422,0;-.309,-.9511,0;.5,-1.5388,0;-.2082,-3.1958,0;.9314,-4.5001,0;.5449,-2.5378,0;-.0149,-4.1769,0;1,0,0;-1.666,-2.1366,0;1.4912,-2.861,0;.1783,-5.1581,0;.8171,1.7404,0;-3.0818,-1.108,0;3.2408,-2.8261,0;1.0834,-6.6559,0;-1.4539,-5.7893,0;-.4891,.104,0;.0523,.4973,0;-1.7649,-1.1278,0;-1.2954,-.7176,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.1697,-3.5167,0;-1.6741,-3.1502,0;2.1508,-3.6618,0;1.943,-4.2701,0;-.3983,-1.443,0;.9505,-1.7558,0;-.3412,-2.7138,0;1.2603,-4.8767,0;.6415,-3.0284,0;-.5055,-4.2735,0;1.4891,.104,0;-2.0425,-2.4656,0;1.5682,-2.367,0;.3198,1.6882,0;.7648,2.2377,0;1.3143,1.7927,0;-3.3757,-1.5125,0;-3.4863,-.8141,0;-2.7879,-.7035,0;3.2309,-2.3262,0;3.2508,-3.326,0;3.7407,-2.8162,0;1.5113,-6.3973,0;.6554,-6.9144,0;1.342,-7.0838,0;-1.2735,-6.2556,0;-1.6342,-5.3229,0;-1.9202,-5.9696,0;
Duplicates	ChEBI37526_t0;ChEBI37526_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37526_t0.sdf