CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186207 (100757)

Formula C₄₀H₅₄O₄

MW 598.86

InChIKey WSLGBPCJDUQFND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.87

logP 9.1392

PSA 77.76

MR 187.377

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.3261

PM7_Total_Energy_ev -6821.27029

PM7_Electronic_Energy_ev -65533.85834

PM7_Dipole_Debye 7.26742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 702.47

PM7_COSMO_Volue_cubic_ang 823.92

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.0076847886734552

OPENEYE_Name (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-3-hydroxy-19-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=CC(=O)C1(CC(CC1(C)C)O)C)O)C)C)C)C)C2=C(CC(CC2(C)C)O)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C(=CC(=O)[C@]1(C)C[C@H](CC1(C)C)O)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3

InChI_3D 1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,39,40,38,5,6,7,8,12,13,9,11,10,14,2,1,22,15,23,25,24,17,18,16,19,4,26,27,3,20,21,28,30,29,43,44,42,41/E:(6,7)(8,9)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;;s2w11;s9w12;s10w13;w14;w15s19;s15;s4;;;;s22s23;s24s25;s3s23;s21s24;s25s29;s4;s16;s17;s18;s19;s28;s28;s29;s30;s30;d21;s20;s26;s27;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-.8675,-.4975,0;-2.5945,-4.5013,0;-1.7292,-4,0;-5.1947,-3.005,0;1.7349,-3.995,0;-5.1933,-4.005,0;.8696,-4.4962,0;-4.3294,-2.5038,0;-3.4612,-4.0025,0;-.8624,-4.4987,0;2.6017,-4.4937,0;5.199,-3.9899,0;-4.3309,-1.5038,0;-4.3265,-4.5038,0;.0029,-3.9975,0;3.467,-3.9925,0;4.3337,-4.4912,0;6.0658,-4.4887,0;;-.8675,1.5129,0;6.342,-3.1776,0;7.884,-2.6751,0;0,1.0052,0;6.9284,-2.3656,0;-1.735,1.0052,0;6.931,-3.9874,0;7.8811,-3.6753,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-4.3251,-5.5038,0;.0014,-2.9975,0;3.4655,-2.9925,0;-3.4578,.6979,0;-2.34,2.6473,0;7.3399,-4.9,0;8.247,-5.3867,0;9.6217,-3.4939,0;6.0672,-5.4887,0;4.3352,-5.4912,0;.605,2.6473,0;7.6377,-.7658,0;-2.5938,-5.0013,0;-1.7299,-3.5,0;-5.6281,-2.7557,0;1.7342,-3.495,0;-5.6259,-4.2557,0;.8703,-4.9962,0;-3.8961,-2.7531,0;-3.462,-3.5025,0;-.8617,-4.9987,0;2.6024,-4.9937,0;5.1983,-3.4899,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;5.9697,-2.8438,0;5.9709,-3.5127,0;8.3812,-2.7282,0;7.9881,-2.1861,0;.4922,.9174,0;6.4948,-2.1166,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-4.8251,-5.5045,0;-3.8251,-5.503,0;-4.3244,-6.0038,0;.5014,-2.9968,0;.0007,-2.4975,0;-.4986,-2.9982,0;3.9655,-2.9917,0;2.9655,-2.9932,0;3.4648,-2.4925,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;6.8836,-5.1045,0;7.7962,-4.6956,0;7.5444,-5.3563,0;7.7581,-5.4912,0;8.736,-5.2821,0;8.3516,-5.8756,0;9.6735,-3.9912,0;10.119,-3.442,0;9.5698,-2.9966,0;3.9025,-5.7418,0;1.0977,2.7322,0;7.3432,-.3617,0;

Duplicates ChEBI186207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.sdf

Formula	C₄₀H₅₄O₄
MW	598.86
InChIKey	WSLGBPCJDUQFND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.87
logP	9.1392
PSA	77.76
MR	187.377
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.3261
PM7_Total_Energy_ev	-6821.27029
PM7_Electronic_Energy_ev	-65533.85834
PM7_Dipole_Debye	7.26742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	702.47
PM7_COSMO_Volue_cubic_ang	823.92
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.0076847886734552
OPENEYE_Name	(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-3-hydroxy-19-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=CC(=O)C1(CC(CC1(C)C)O)C)O)C)C)C)C)C2=C(CC(CC2(C)C)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C(=CC(=O)[C@]1(C)C[C@H](CC1(C)C)O)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3
InChI_3D	1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,39,40,38,5,6,7,8,12,13,9,11,10,14,2,1,22,15,23,25,24,17,18,16,19,4,26,27,3,20,21,28,30,29,43,44,42,41/E:(6,7)(8,9)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;;s2w11;s9w12;s10w13;w14;w15s19;s15;s4;;;;s22s23;s24s25;s3s23;s21s24;s25s29;s4;s16;s17;s18;s19;s28;s28;s29;s30;s30;d21;s20;s26;s27;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-.8675,-.4975,0;-2.5945,-4.5013,0;-1.7292,-4,0;-5.1947,-3.005,0;1.7349,-3.995,0;-5.1933,-4.005,0;.8696,-4.4962,0;-4.3294,-2.5038,0;-3.4612,-4.0025,0;-.8624,-4.4987,0;2.6017,-4.4937,0;5.199,-3.9899,0;-4.3309,-1.5038,0;-4.3265,-4.5038,0;.0029,-3.9975,0;3.467,-3.9925,0;4.3337,-4.4912,0;6.0658,-4.4887,0;;-.8675,1.5129,0;6.342,-3.1776,0;7.884,-2.6751,0;0,1.0052,0;6.9284,-2.3656,0;-1.735,1.0052,0;6.931,-3.9874,0;7.8811,-3.6753,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-4.3251,-5.5038,0;.0014,-2.9975,0;3.4655,-2.9925,0;-3.4578,.6979,0;-2.34,2.6473,0;7.3399,-4.9,0;8.247,-5.3867,0;9.6217,-3.4939,0;6.0672,-5.4887,0;4.3352,-5.4912,0;.605,2.6473,0;7.6377,-.7658,0;-2.5938,-5.0013,0;-1.7299,-3.5,0;-5.6281,-2.7557,0;1.7342,-3.495,0;-5.6259,-4.2557,0;.8703,-4.9962,0;-3.8961,-2.7531,0;-3.462,-3.5025,0;-.8617,-4.9987,0;2.6024,-4.9937,0;5.1983,-3.4899,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;5.9697,-2.8438,0;5.9709,-3.5127,0;8.3812,-2.7282,0;7.9881,-2.1861,0;.4922,.9174,0;6.4948,-2.1166,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-4.8251,-5.5045,0;-3.8251,-5.503,0;-4.3244,-6.0038,0;.5014,-2.9968,0;.0007,-2.4975,0;-.4986,-2.9982,0;3.9655,-2.9917,0;2.9655,-2.9932,0;3.4648,-2.4925,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;6.8836,-5.1045,0;7.7962,-4.6956,0;7.5444,-5.3563,0;7.7581,-5.4912,0;8.736,-5.2821,0;8.3516,-5.8756,0;9.6735,-3.9912,0;10.119,-3.442,0;9.5698,-2.9966,0;3.9025,-5.7418,0;1.0977,2.7322,0;7.3432,-.3617,0;
Duplicates	ChEBI186207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186207.sdf