CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184035 (98771)

Formula C₃₅H₅₄O₁₀

MW 634.81

InChIKey SUNYLGIAMKNXMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.19

logP 2.0467

PSA 173.98

MR 165.48

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.26983

PM7_Total_Energy_ev -7981.37452

PM7_Electronic_Energy_ev -89570.61991

PM7_Dipole_Debye 8.07453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 580.75

PM7_COSMO_Volue_cubic_ang 775.42

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.983

PM7_Global_Hardness_ev 4.9915

PM7_Global_Softness_ev 0.20034057898427327

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.247875

PM7_Electrophilicity_ev 1.785140964639888

OPENEYE_Name (1~{S},3~{R},6~{S},8~{R},12~{R},15~{R},16~{R},18~{S})-15-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-3-oxo-hexyl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-14-one

SMILES C1=C2C3(CC34CCC(C(C4C1)(C)C)OC5C(C(C(CO5)O)O)O)C(CC6(C2(CC(=O)C6C(C)CC(=O)C(C(C)(C)O)O)C)C)O

Canonical_SMILES O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H](C(O)(C)C)O)C)C

InChI 1/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3

InChI_3D 1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1

AuxInfo 1/0/N:29,27,28,30,31,25,26,5,1,7,8,32,6,9,11,10,34,4,3,16,13,2,15,14,12,17,18,33,19,24,35,21,23,22,20,37,36,40,39,41,42,43,44,38,45/E:(2,3)(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;s7;;;;s3;s5;s7;s9;s11;s16;s17;s18;s2s10s15;s2s6;s8s10s13s20;s9s12s21;s13s14;s21;s23;s24;s24;;;;s4;s4;s12s29s32;s30s31s33;d3;d4;s11s19;s15;s16;s17;s18;s33;s35;s14s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s39;s40;s41;s42;s43;s44;/rC:5.3053,4.0816,0;5.3007,5.0899,0;7.7135,6.0899,0;5.594,10.3254,0;4.4341,3.5809,0;7.1243,5.2773,0;1.8221,5.0928,0;2.6939,5.597,0;5.3005,7.0923,0;3.559,6.0911,0;-.8675,1.5027,0;7.1227,6.9011,0;3.5677,4.0803,0;1.8182,4.0831,0;4.4286,6.5922,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4327,5.5921,0;6.1696,5.5865,0;3.5635,5.085,0;6.1685,6.5901,0;2.6858,3.5777,0;6.3496,3.8458,0;5.3025,6.09,0;3.8039,2.2314,0;2.0395,2.8145,0;7.3224,8.9068,0;7.5776,11.3576,0;7.355,12.7542,0;6.0017,9.4123,0;6.181,11.135,0;6.4093,8.4991,0;6.768,11.9446,0;8.7135,6.0909,0;4.5994,10.429,0;0,2.0104,0;3.831,8.237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.3714,11.722,0;5.9584,12.5316,0;1.2132,2.441,0;5.7386,3.8321,0;4.755,3.1976,0;4.1126,3.198,0;7.5576,5.0278,0;6.9214,4.8204,0;1.3295,5.0072,0;1.6515,5.5628,0;2.3734,5.9808,0;3.0174,5.9783,0;4.9799,7.476,0;5.6225,7.4748,0;3.0662,6.1757,0;3.7278,6.5617,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.5554,7.1516,0;3.5665,3.5803,0;1.3262,4.1719,0;3.9364,6.5045,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.847,3.8972,0;5.8523,3.7944,0;6.401,3.3484,0;5.5526,5.657,0;5.0525,6.523,0;4.8696,5.84,0;4.1885,2.5509,0;3.4192,1.912,0;4.1233,1.8468,0;2.4211,2.4914,0;1.658,3.1376,0;1.7164,2.4329,0;7.5263,8.4502,0;7.1186,9.3633,0;7.779,9.1106,0;7.2841,10.9528,0;7.9824,11.0641,0;7.8711,11.7624,0;7.7598,12.4607,0;6.9502,13.0477,0;7.6484,13.159,0;6.4582,9.6161,0;5.5451,9.2085,0;6.5858,10.8415,0;5.9527,8.2953,0;3.3386,8.3241,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.9148,11.5182,0;6.0101,13.0289,0;

Duplicates ChEBI184035

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.sdf

Formula	C₃₅H₅₄O₁₀
MW	634.81
InChIKey	SUNYLGIAMKNXMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.19
logP	2.0467
PSA	173.98
MR	165.48
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.26983
PM7_Total_Energy_ev	-7981.37452
PM7_Electronic_Energy_ev	-89570.61991
PM7_Dipole_Debye	8.07453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	580.75
PM7_COSMO_Volue_cubic_ang	775.42
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.983
PM7_Global_Hardness_ev	4.9915
PM7_Global_Softness_ev	0.20034057898427327
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.247875
PM7_Electrophilicity_ev	1.785140964639888
OPENEYE_Name	(1~{S},3~{R},6~{S},8~{R},12~{R},15~{R},16~{R},18~{S})-15-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-3-oxo-hexyl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-14-one
SMILES	C1=C2C3(CC34CCC(C(C4C1)(C)C)OC5C(C(C(CO5)O)O)O)C(CC6(C2(CC(=O)C6C(C)CC(=O)C(C(C)(C)O)O)C)C)O
Canonical_SMILES	O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H](C(O)(C)C)O)C)C
InChI	1/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3
InChI_3D	1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
AuxInfo	1/0/N:29,27,28,30,31,25,26,5,1,7,8,32,6,9,11,10,34,4,3,16,13,2,15,14,12,17,18,33,19,24,35,21,23,22,20,37,36,40,39,41,42,43,44,38,45/E:(2,3)(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;s7;;;;s3;s5;s7;s9;s11;s16;s17;s18;s2s10s15;s2s6;s8s10s13s20;s9s12s21;s13s14;s21;s23;s24;s24;;;;s4;s4;s12s29s32;s30s31s33;d3;d4;s11s19;s15;s16;s17;s18;s33;s35;s14s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s39;s40;s41;s42;s43;s44;/rC:5.3053,4.0816,0;5.3007,5.0899,0;7.7135,6.0899,0;5.594,10.3254,0;4.4341,3.5809,0;7.1243,5.2773,0;1.8221,5.0928,0;2.6939,5.597,0;5.3005,7.0923,0;3.559,6.0911,0;-.8675,1.5027,0;7.1227,6.9011,0;3.5677,4.0803,0;1.8182,4.0831,0;4.4286,6.5922,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4327,5.5921,0;6.1696,5.5865,0;3.5635,5.085,0;6.1685,6.5901,0;2.6858,3.5777,0;6.3496,3.8458,0;5.3025,6.09,0;3.8039,2.2314,0;2.0395,2.8145,0;7.3224,8.9068,0;7.5776,11.3576,0;7.355,12.7542,0;6.0017,9.4123,0;6.181,11.135,0;6.4093,8.4991,0;6.768,11.9446,0;8.7135,6.0909,0;4.5994,10.429,0;0,2.0104,0;3.831,8.237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;5.3714,11.722,0;5.9584,12.5316,0;1.2132,2.441,0;5.7386,3.8321,0;4.755,3.1976,0;4.1126,3.198,0;7.5576,5.0278,0;6.9214,4.8204,0;1.3295,5.0072,0;1.6515,5.5628,0;2.3734,5.9808,0;3.0174,5.9783,0;4.9799,7.476,0;5.6225,7.4748,0;3.0662,6.1757,0;3.7278,6.5617,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.5554,7.1516,0;3.5665,3.5803,0;1.3262,4.1719,0;3.9364,6.5045,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.847,3.8972,0;5.8523,3.7944,0;6.401,3.3484,0;5.5526,5.657,0;5.0525,6.523,0;4.8696,5.84,0;4.1885,2.5509,0;3.4192,1.912,0;4.1233,1.8468,0;2.4211,2.4914,0;1.658,3.1376,0;1.7164,2.4329,0;7.5263,8.4502,0;7.1186,9.3633,0;7.779,9.1106,0;7.2841,10.9528,0;7.9824,11.0641,0;7.8711,11.7624,0;7.7598,12.4607,0;6.9502,13.0477,0;7.6484,13.159,0;6.4582,9.6161,0;5.5451,9.2085,0;6.5858,10.8415,0;5.9527,8.2953,0;3.3386,8.3241,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.9148,11.5182,0;6.0101,13.0289,0;
Duplicates	ChEBI184035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184035.sdf