CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177559_s0 (93822)

Formula C₃₆H₅₄O₄

MW 550.82

InChIKey MGKCAFQXBAFOSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 9.3798

PSA 71.44

MR 169.96

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.25158

PM7_Total_Energy_ev -6332.32429

PM7_Electronic_Energy_ev -77699.77217

PM7_Dipole_Debye 4.69465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 551.39

PM7_COSMO_Volue_cubic_ang 774.64

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.443598593522358

OPENEYE_Name (1~{S},5~{S},7~{S},8~{S})-4-hydroxy-8-methyl-1-[(2~{R})-2-methylbutanoyl]-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

SMILES C1(=C(C2(C(=O)C(C1=O)(C(C(C2)CC=C(C)C)(C)CCC=C(C)C)C(=O)C(C)CC)CC=C(C)C)O)CC=C(C)C

Canonical_SMILES CC[C@H](C(=O)[C@@]12C(=O)C(=C([C@](C1=O)(CC=C(C)C)C[C@@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)CC=C(C)C)C

InChI 1/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3

InChI_3D 1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27-,28+,34+,35+,36-/m1/s1

AuxInfo 1/0/N:28,25,26,21,22,19,20,23,24,29,27,35,33,8,6,5,31,30,7,34,32,14,12,10,9,11,36,15,1,13,2,3,4,18,16,17,39,40,37,38/E:(2,3)(4,5)(6,7)(8,9)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d5;d6;d7;d8;;;s14;s2s4s14;s3s4s13;s15s17;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s16;s8;s18s33;s28;s13s29s35;d3;d4;d13;s2;s5;s6;s7;s8;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;2.7497,.0436,0;-4.2649,1.1443,0;-1.3838,3.304,0;-2.5746,-3.954,0;3.2359,.9175,0;-5.1811,.7437,0;-2.2573,3.7907,0;-3.4899,-4.3568,0;-1.2751,-2.3393,0;-2.2848,.9024,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2483,-.9718,0;4.2357,.9333,0;2.7222,1.7755,0;-5.2924,-.2501,0;-5.9862,1.337,0;-3.1156,3.2776,0;-2.2726,4.7906,0;-3.5987,-5.3509,0;-4.2964,-3.7656,0;-3.9782,-1.2361,0;1.358,-3.777,0;-.8767,-3.6962,0;1.7498,.0278,0;-3.4598,.551,0;-1.3685,2.3041,0;-2.4658,-2.9599,0;-2.3571,-1.9659,0;.4803,-3.2978,0;-.3974,-2.8186,0;.3486,-1.6225,0;.0341,-.0031,0;-2.129,-2.8598,0;.288,1.6491,0;3.0065,-.3854,0;-4.2092,1.6412,0;-.9546,3.5605,0;-2.1714,-4.2496,0;-2.7816,.9589,0;-2.3581,1.397,0;-3.0455,-.3542,0;4.2437,.4334,0;4.2278,1.4333,0;4.7357,.9413,0;3.1512,2.0323,0;2.2932,1.5186,0;2.4653,2.2044,0;-4.7955,-.3057,0;-5.7893,-.1944,0;-5.348,-.747,0;-6.2828,.9344,0;-5.6895,1.7395,0;-6.3887,1.6336,0;-2.8591,2.8484,0;-3.3722,3.7067,0;-3.5448,3.021,0;-1.7726,4.7982,0;-2.7725,4.783,0;-2.2802,5.2905,0;-3.1016,-5.4053,0;-4.0957,-5.2965,0;-3.6531,-5.8479,0;-4.592,-4.1688,0;-4.0008,-3.3623,0;-4.6996,-3.47,0;-3.9027,-1.7304,0;-4.0537,-.7419,0;-4.4725,-1.3116,0;1.5976,-3.3382,0;1.7968,-4.0167,0;1.1183,-4.2159,0;-.4378,-3.9359,0;-1.1163,-4.1351,0;-1.3155,-3.4566,0;1.7577,-.4722,0;1.7418,.5277,0;-3.1632,.9536,0;-3.7564,.1485,0;-1.8685,2.2965,0;-.8686,2.3117,0;-2.9629,-2.9055,0;-1.9688,-3.0143,0;-1.86,-2.0203,0;-2.8541,-1.9115,0;.2406,-3.7366,0;.7199,-2.859,0;-.1578,-2.3797,0;.15,2.1297,0;

Duplicates ChEBI177559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.sdf

Formula	C₃₆H₅₄O₄
MW	550.82
InChIKey	MGKCAFQXBAFOSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	9.3798
PSA	71.44
MR	169.96
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.25158
PM7_Total_Energy_ev	-6332.32429
PM7_Electronic_Energy_ev	-77699.77217
PM7_Dipole_Debye	4.69465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	551.39
PM7_COSMO_Volue_cubic_ang	774.64
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.443598593522358
OPENEYE_Name	(1~{S},5~{S},7~{S},8~{S})-4-hydroxy-8-methyl-1-[(2~{R})-2-methylbutanoyl]-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES	C1(=C(C2(C(=O)C(C1=O)(C(C(C2)CC=C(C)C)(C)CCC=C(C)C)C(=O)C(C)CC)CC=C(C)C)O)CC=C(C)C
Canonical_SMILES	CC[C@H](C(=O)[C@@]12C(=O)C(=C([C@](C1=O)(CC=C(C)C)C[C@@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)CC=C(C)C)C
InChI	1/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3
InChI_3D	1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27-,28+,34+,35+,36-/m1/s1
AuxInfo	1/0/N:28,25,26,21,22,19,20,23,24,29,27,35,33,8,6,5,31,30,7,34,32,14,12,10,9,11,36,15,1,13,2,3,4,18,16,17,39,40,37,38/E:(2,3)(4,5)(6,7)(8,9)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d5;d6;d7;d8;;;s14;s2s4s14;s3s4s13;s15s17;s9;s9;s10;s10;s11;s11;s12;s12;s18;;;s1s5;s6s15;s7s16;s8;s18s33;s28;s13s29s35;d3;d4;d13;s2;s5;s6;s7;s8;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;2.7497,.0436,0;-4.2649,1.1443,0;-1.3838,3.304,0;-2.5746,-3.954,0;3.2359,.9175,0;-5.1811,.7437,0;-2.2573,3.7907,0;-3.4899,-4.3568,0;-1.2751,-2.3393,0;-2.2848,.9024,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2483,-.9718,0;4.2357,.9333,0;2.7222,1.7755,0;-5.2924,-.2501,0;-5.9862,1.337,0;-3.1156,3.2776,0;-2.2726,4.7906,0;-3.5987,-5.3509,0;-4.2964,-3.7656,0;-3.9782,-1.2361,0;1.358,-3.777,0;-.8767,-3.6962,0;1.7498,.0278,0;-3.4598,.551,0;-1.3685,2.3041,0;-2.4658,-2.9599,0;-2.3571,-1.9659,0;.4803,-3.2978,0;-.3974,-2.8186,0;.3486,-1.6225,0;.0341,-.0031,0;-2.129,-2.8598,0;.288,1.6491,0;3.0065,-.3854,0;-4.2092,1.6412,0;-.9546,3.5605,0;-2.1714,-4.2496,0;-2.7816,.9589,0;-2.3581,1.397,0;-3.0455,-.3542,0;4.2437,.4334,0;4.2278,1.4333,0;4.7357,.9413,0;3.1512,2.0323,0;2.2932,1.5186,0;2.4653,2.2044,0;-4.7955,-.3057,0;-5.7893,-.1944,0;-5.348,-.747,0;-6.2828,.9344,0;-5.6895,1.7395,0;-6.3887,1.6336,0;-2.8591,2.8484,0;-3.3722,3.7067,0;-3.5448,3.021,0;-1.7726,4.7982,0;-2.7725,4.783,0;-2.2802,5.2905,0;-3.1016,-5.4053,0;-4.0957,-5.2965,0;-3.6531,-5.8479,0;-4.592,-4.1688,0;-4.0008,-3.3623,0;-4.6996,-3.47,0;-3.9027,-1.7304,0;-4.0537,-.7419,0;-4.4725,-1.3116,0;1.5976,-3.3382,0;1.7968,-4.0167,0;1.1183,-4.2159,0;-.4378,-3.9359,0;-1.1163,-4.1351,0;-1.3155,-3.4566,0;1.7577,-.4722,0;1.7418,.5277,0;-3.1632,.9536,0;-3.7564,.1485,0;-1.8685,2.2965,0;-.8686,2.3117,0;-2.9629,-2.9055,0;-1.9688,-3.0143,0;-1.86,-2.0203,0;-2.8541,-1.9115,0;.2406,-3.7366,0;.7199,-2.859,0;-.1578,-2.3797,0;.15,2.1297,0;
Duplicates	ChEBI177559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177559_s0.sdf