CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187927_s0 (102301)

Formula C₂₄H₄₀O₂

MW 360.58

InChIKey CKZGRGZXFFNECL-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.95

logP 6.6804

PSA 37.3

MR 110.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.85418

PM7_Total_Energy_ev -4078.203

PM7_Electronic_Energy_ev -33276.64506

PM7_Dipole_Debye 2.01143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 450.88

PM7_COSMO_Volue_cubic_ang 502.11

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.8881501807974117

OPENEYE_Name 12-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]dodecanoic acid

SMILES C(=O)(CCCCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4)O

Canonical_SMILES OC(=O)CCCCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2

InChI 1/C24H40O2/c25-22(26)11-9-7-5-3-1-2-4-6-8-10-17-12-13-20-21(16-17)24-19-15-14-18(19)23(20)24/h17-21,23-24H,1-16H2,(H,25,26)/f/h25H

InChI_3D 1S/C24H40O2/c25-22(26)11-9-7-5-3-1-2-4-6-8-10-17-12-13-20-21(16-17)24-19-15-14-18(19)23(20)24/h17-21,23-24H,1-16H2,(H,25,26)/t17-,18+,19-,20-,21-,23-,24+/m1/s1

AuxInfo 1/1/N:24,23,22,21,20,19,18,17,16,15,14,5,4,2,3,6,13,7,8,9,10,1,11,12,25,26/E:(25,26)/F:24,23,22,21,20,19,18,17,16,15,14,5,4,2,3,6,13,7,8,9,10,1,11,12,26,25/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s7;s4;s6s9;s7s9;s8s10s11;s5s6;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-10.1827,-14.024,0;-9.4167,-14.6668,0;-8.0807,-10.7411,0;-7.141,-10.399,0;-6.5487,-12.0266,0;-9.54,-13.2579,0;-8.7739,-13.9007,0;-8.2544,-11.7259,0;-7.4883,-12.3686,0;-8.8972,-12.4919,0;-8.1311,-13.1347,0;-6.375,-11.0418,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-10.5041,-14.407,0;-10.5658,-13.7026,0;-9.0337,-14.9882,0;-9.7381,-15.0498,0;-8.5807,-10.7411,0;-8.1676,-10.2486,0;-7.391,-9.966,0;-6.758,-10.0776,0;-6.0487,-12.0266,0;-6.4618,-12.519,0;-9.923,-12.9366,0;-8.3909,-14.2221,0;-8.7075,-11.5146,0;-7.2016,-12.7782,0;-9.2802,-12.1705,0;-7.7481,-13.4561,0;-5.9052,-11.2128,0;-.067,-1.116,0;-.933,-.616,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates ChEBI187927_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.sdf

Formula	C₂₄H₄₀O₂
MW	360.58
InChIKey	CKZGRGZXFFNECL-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.95
logP	6.6804
PSA	37.3
MR	110.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.85418
PM7_Total_Energy_ev	-4078.203
PM7_Electronic_Energy_ev	-33276.64506
PM7_Dipole_Debye	2.01143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	450.88
PM7_COSMO_Volue_cubic_ang	502.11
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.8881501807974117
OPENEYE_Name	12-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]dodecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4)O
Canonical_SMILES	OC(=O)CCCCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2
InChI	1/C24H40O2/c25-22(26)11-9-7-5-3-1-2-4-6-8-10-17-12-13-20-21(16-17)24-19-15-14-18(19)23(20)24/h17-21,23-24H,1-16H2,(H,25,26)/f/h25H
InChI_3D	1S/C24H40O2/c25-22(26)11-9-7-5-3-1-2-4-6-8-10-17-12-13-20-21(16-17)24-19-15-14-18(19)23(20)24/h17-21,23-24H,1-16H2,(H,25,26)/t17-,18+,19-,20-,21-,23-,24+/m1/s1
AuxInfo	1/1/N:24,23,22,21,20,19,18,17,16,15,14,5,4,2,3,6,13,7,8,9,10,1,11,12,25,26/E:(25,26)/F:24,23,22,21,20,19,18,17,16,15,14,5,4,2,3,6,13,7,8,9,10,1,11,12,26,25/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s7;s4;s6s9;s7s9;s8s10s11;s5s6;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-10.1827,-14.024,0;-9.4167,-14.6668,0;-8.0807,-10.7411,0;-7.141,-10.399,0;-6.5487,-12.0266,0;-9.54,-13.2579,0;-8.7739,-13.9007,0;-8.2544,-11.7259,0;-7.4883,-12.3686,0;-8.8972,-12.4919,0;-8.1311,-13.1347,0;-6.375,-11.0418,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-10.5041,-14.407,0;-10.5658,-13.7026,0;-9.0337,-14.9882,0;-9.7381,-15.0498,0;-8.5807,-10.7411,0;-8.1676,-10.2486,0;-7.391,-9.966,0;-6.758,-10.0776,0;-6.0487,-12.0266,0;-6.4618,-12.519,0;-9.923,-12.9366,0;-8.3909,-14.2221,0;-8.7075,-11.5146,0;-7.2016,-12.7782,0;-9.2802,-12.1705,0;-7.7481,-13.4561,0;-5.9052,-11.2128,0;-.067,-1.116,0;-.933,-.616,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	ChEBI187927_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187927_s0.sdf