CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180785_s0 (96567)

Formula C₃₈H₅₈O₆

MW 610.87

InChIKey SFZLJVNEGHGCDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.75

logP 9.7271

PSA 93.06

MR 180.124

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.48334

PM7_Total_Energy_ev -7222.99979

PM7_Electronic_Energy_ev -81096.12314

PM7_Dipole_Debye 4.60824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 647.8

PM7_COSMO_Volue_cubic_ang 817.17

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.55257449785973

OPENEYE_Name [(2~{S},2~{a}~{S},4~{a}~{R},7~{a}~{S},7~{b}~{R})-2~{a}-hexadecanoyloxy-6,6,7~{b}-trimethyl-1,2,4~{a},5,7,7~{a}-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methyl-benzoate

SMILES c1c(c(c(cc1O)O)C(=O)OC2CC3(C2(C=CC4C3CC(C4)(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@]12C=C[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)c1c(C)cc(cc1O)O)C)CC(C3)(C)C

InChI 1/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

InChI_3D 1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3/t28-,30-,32-,37+,38+/m0/s1

AuxInfo 1/0/N:24,20,22,23,21,26,28,30,32,34,36,38,37,35,33,31,29,27,25,7,8,1,2,11,12,13,4,14,5,15,6,16,10,3,9,19,18,17,41,42,40,39,43,44/E:(3,4)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3;;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s4;s18;s19;s19;;s10;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d9;d10;s5;s6;s9s16;s10s17;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;s42;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9755,4.8566,0;-4.4729,3.9921,0;-1.735,2.0001,0;-4.886,2.0417,0;-4.7899,6.6743,0;-3.1718,6.679,0;-2.108,4.3651,0;-4.478,5.7241,0;-3.4781,5.7271,0;-2.6054,3.4976,0;-3.4729,3.995,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-1.7417,6.1036,0;-2.8155,8.5684,0;-5.1574,8.5615,0;-8.7256,-12.4586,0;-5.142,1.075,0;-8.4696,-11.4919,0;-5.398,.1083,0;-8.2136,-10.5253,0;-5.6539,-.8584,0;-7.9577,-9.5586,0;-5.9099,-1.8251,0;-7.7017,-8.5919,0;-6.1659,-2.7918,0;-7.4457,-7.6252,0;-6.4219,-3.7585,0;-7.1898,-6.6585,0;-6.6778,-4.7251,0;-6.9338,-5.6918,0;-2.5995,1.4976,0;-5.5952,2.7467,0;1.7328,-.0038,0;0,3.0104,0;-1.7379,3.0001,0;-3.9209,2.3033,0;0,-.5,0;1.3012,1.7514,0;-5.4755,4.8551,0;-4.7217,3.5583,0;-5.0411,7.1065,0;-5.246,6.4695,0;-2.7145,6.477,0;-2.9231,7.1128,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-4.2268,5.2918,0;-3.7731,6.1307,0;-2.8542,3.0638,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.3871,5.7511,0;-2.0963,6.4561,0;-1.3892,6.4582,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;-4.7868,8.8971,0;-5.528,8.2258,0;-5.4931,8.9321,0;-8.2422,-12.5866,0;-9.2089,-12.3306,0;-8.8535,-12.942,0;-4.6587,.947,0;-5.6254,1.203,0;-8.9529,-11.364,0;-7.9863,-11.6199,0;-4.9146,-.0197,0;-5.8813,.2363,0;-8.697,-10.3973,0;-7.7303,-10.6532,0;-5.1706,-.9864,0;-6.1373,-.7304,0;-8.441,-9.4306,0;-7.4743,-9.6866,0;-5.4266,-1.9531,0;-6.3933,-1.6971,0;-8.185,-8.4639,0;-7.2183,-8.7199,0;-5.6825,-2.9198,0;-6.6492,-2.6638,0;-7.9291,-7.4972,0;-6.9624,-7.7532,0;-5.9385,-3.8864,0;-6.9052,-3.6305,0;-7.6731,-6.5305,0;-6.7064,-6.7865,0;-6.1945,-4.8531,0;-7.1612,-4.5972,0;-7.4171,-5.5638,0;-6.4504,-5.8198,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI180785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.sdf

Formula	C₃₈H₅₈O₆
MW	610.87
InChIKey	SFZLJVNEGHGCDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.75
logP	9.7271
PSA	93.06
MR	180.124
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.48334
PM7_Total_Energy_ev	-7222.99979
PM7_Electronic_Energy_ev	-81096.12314
PM7_Dipole_Debye	4.60824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	647.8
PM7_COSMO_Volue_cubic_ang	817.17
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.55257449785973
OPENEYE_Name	[(2~{S},2~{a}~{S},4~{a}~{R},7~{a}~{S},7~{b}~{R})-2~{a}-hexadecanoyloxy-6,6,7~{b}-trimethyl-1,2,4~{a},5,7,7~{a}-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1O)O)C(=O)OC2CC3(C2(C=CC4C3CC(C4)(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@]12C=C[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)c1c(C)cc(cc1O)O)C)CC(C3)(C)C
InChI	1/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3
InChI_3D	1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3/t28-,30-,32-,37+,38+/m0/s1
AuxInfo	1/0/N:24,20,22,23,21,26,28,30,32,34,36,38,37,35,33,31,29,27,25,7,8,1,2,11,12,13,4,14,5,15,6,16,10,3,9,19,18,17,41,42,40,39,43,44/E:(3,4)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3;;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s4;s18;s19;s19;;s10;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d9;d10;s5;s6;s9s16;s10s17;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;s42;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9755,4.8566,0;-4.4729,3.9921,0;-1.735,2.0001,0;-4.886,2.0417,0;-4.7899,6.6743,0;-3.1718,6.679,0;-2.108,4.3651,0;-4.478,5.7241,0;-3.4781,5.7271,0;-2.6054,3.4976,0;-3.4729,3.995,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-1.7417,6.1036,0;-2.8155,8.5684,0;-5.1574,8.5615,0;-8.7256,-12.4586,0;-5.142,1.075,0;-8.4696,-11.4919,0;-5.398,.1083,0;-8.2136,-10.5253,0;-5.6539,-.8584,0;-7.9577,-9.5586,0;-5.9099,-1.8251,0;-7.7017,-8.5919,0;-6.1659,-2.7918,0;-7.4457,-7.6252,0;-6.4219,-3.7585,0;-7.1898,-6.6585,0;-6.6778,-4.7251,0;-6.9338,-5.6918,0;-2.5995,1.4976,0;-5.5952,2.7467,0;1.7328,-.0038,0;0,3.0104,0;-1.7379,3.0001,0;-3.9209,2.3033,0;0,-.5,0;1.3012,1.7514,0;-5.4755,4.8551,0;-4.7217,3.5583,0;-5.0411,7.1065,0;-5.246,6.4695,0;-2.7145,6.477,0;-2.9231,7.1128,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-4.2268,5.2918,0;-3.7731,6.1307,0;-2.8542,3.0638,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.3871,5.7511,0;-2.0963,6.4561,0;-1.3892,6.4582,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;-4.7868,8.8971,0;-5.528,8.2258,0;-5.4931,8.9321,0;-8.2422,-12.5866,0;-9.2089,-12.3306,0;-8.8535,-12.942,0;-4.6587,.947,0;-5.6254,1.203,0;-8.9529,-11.364,0;-7.9863,-11.6199,0;-4.9146,-.0197,0;-5.8813,.2363,0;-8.697,-10.3973,0;-7.7303,-10.6532,0;-5.1706,-.9864,0;-6.1373,-.7304,0;-8.441,-9.4306,0;-7.4743,-9.6866,0;-5.4266,-1.9531,0;-6.3933,-1.6971,0;-8.185,-8.4639,0;-7.2183,-8.7199,0;-5.6825,-2.9198,0;-6.6492,-2.6638,0;-7.9291,-7.4972,0;-6.9624,-7.7532,0;-5.9385,-3.8864,0;-6.9052,-3.6305,0;-7.6731,-6.5305,0;-6.7064,-6.7865,0;-6.1945,-4.8531,0;-7.1612,-4.5972,0;-7.4171,-5.5638,0;-6.4504,-5.8198,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI180785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180785_s0.sdf