CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189934_s0 (104047)

Formula C₃₅H₅₆O₇

MW 588.82

InChIKey ILGQYZQREAJTIJ-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 6.0291

PSA 116.45

MR 167.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.79143

PM7_Total_Energy_ev -7122.76799

PM7_Electronic_Energy_ev -83066.61029

PM7_Dipole_Debye 3.17245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 559.51

PM7_COSMO_Volue_cubic_ang 776.59

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 10.026

PM7_Global_Hardness_ev 5.013

PM7_Global_Softness_ev 0.19948134849391583

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.25325

PM7_Electrophilicity_ev 1.8058074007580291

OPENEYE_Name 3-[(1~{S},2~{R},6~{R})-2-[2-[(1~{R},4~{a}~{S},6~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-decalin-1-yl]ethyl]-6-isopropenyl-1,3-dimethyl-cyclohex-3-en-1-yl]propanoic acid

SMILES C1=C(C(C(C(C1)C(=C)C)(C)CCC(=O)O)CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(CO4)O)O)O)C)C

Canonical_SMILES OC(=O)CC[C@]1(C)[C@H](CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C(=CC[C@@H]1C(=C)C)C

InChI 1/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)/t23-,24-,25-,26+,27-,28-,30+,31+,32-,34+,35-/m1/s1

AuxInfo 1/1/N:5,27,26,4,30,31,29,28,1,9,8,33,34,10,11,32,12,35,13,6,2,3,16,14,15,19,17,18,7,20,21,22,25,24,23,39,36,38,40,41,37,42/E:(5,6)(37,38)/F:5,27,26,4,30,31,29,28,1,9,8,33,34,10,11,32,12,35,13,6,2,3,16,14,15,19,17,18,7,20,21,22,25,24,23,39,38,36,40,41,37,42/E:(5,6)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;s1;s3;s9;;s11;;s2;s3;s6s8;s10;s11;s13;s19;s20;s21;s12s15s17;s14s16;s17s18;s2;s6;s23;s24;s25;s25;s7;s14;s15s33;s24s32;d7;s13s22;s7;s19;s20;s21;s18s22;s1;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:4.7985,9.2656,0;4.1529,8.5018,0;-.1827,7.096,0;-.5196,8.0375,0;6.9909,9.6504,0;6.9922,8.6504,0;8.7349,5.5052,0;5.7837,9.0941,0;-.8323,6.3282,0;-.4976,5.38,0;2.4687,4.8501,0;2.1274,5.7952,0;-.8675,1.5027,0;4.4961,7.557,0;.8014,6.9155,0;6.1269,8.1493,0;.493,5.2071,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.1435,5.9741,0;5.4848,7.376,0;.8264,4.2613,0;3.1685,8.6775,0;7.8589,8.1516,0;.1592,6.1506,0;4.882,5.7331,0;-.8993,3.9709,0;.8209,3.2614,0;7.8682,6.0041,0;2.7719,7.2576,0;1.7867,7.0866,0;7.0015,6.5029,0;9.6002,6.0063,0;0,2.0104,0;8.7362,4.5052,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;4.6278,9.7355,0;-.1962,8.4188,0;-1.0116,8.127,0;6.5576,9.8999,0;7.4236,9.901,0;6.2761,9.1811,0;5.7831,9.5941,0;-1.1514,6.7131,0;-1.2672,6.0816,0;-.9905,5.2961,0;-.4986,4.88,0;2.7885,4.4657,0;2.9026,5.0986,0;2.6201,5.8804,0;2.1296,6.2952,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.4938,7.057,0;.8038,7.4155,0;6.4495,7.7673,0;.9847,5.1165,0;2.2501,3.8311,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.0806,8.1853,0;3.2564,9.1697,0;2.6763,8.7654,0;8.1084,8.5849,0;7.6095,7.7182,0;8.2923,7.9021,0;.2474,6.6427,0;.0709,5.6584,0;-.333,6.2389,0;4.4126,5.9053,0;5.3514,5.5608,0;4.7097,5.2637,0;-.9823,4.464,0;-.8164,3.4779,0;-1.3924,3.888,0;.3209,3.2641,0;1.3209,3.2586,0;.8181,2.7614,0;7.6188,5.5707,0;8.1176,6.4374,0;2.8574,6.765,0;2.6864,7.7503,0;1.8722,6.5939,0;1.7011,7.5792,0;6.7521,6.0696,0;7.2509,6.9363,0;9.1695,4.2558,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI189934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.sdf

Formula	C₃₅H₅₆O₇
MW	588.82
InChIKey	ILGQYZQREAJTIJ-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	6.0291
PSA	116.45
MR	167.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.79143
PM7_Total_Energy_ev	-7122.76799
PM7_Electronic_Energy_ev	-83066.61029
PM7_Dipole_Debye	3.17245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	559.51
PM7_COSMO_Volue_cubic_ang	776.59
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	10.026
PM7_Global_Hardness_ev	5.013
PM7_Global_Softness_ev	0.19948134849391583
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.25325
PM7_Electrophilicity_ev	1.8058074007580291
OPENEYE_Name	3-[(1~{S},2~{R},6~{R})-2-[2-[(1~{R},4~{a}~{S},6~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-decalin-1-yl]ethyl]-6-isopropenyl-1,3-dimethyl-cyclohex-3-en-1-yl]propanoic acid
SMILES	C1=C(C(C(C(C1)C(=C)C)(C)CCC(=O)O)CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(CO4)O)O)O)C)C
Canonical_SMILES	OC(=O)CC[C@]1(C)[C@H](CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C(=CC[C@@H]1C(=C)C)C
InChI	1/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)/t23-,24-,25-,26+,27-,28-,30+,31+,32-,34+,35-/m1/s1
AuxInfo	1/1/N:5,27,26,4,30,31,29,28,1,9,8,33,34,10,11,32,12,35,13,6,2,3,16,14,15,19,17,18,7,20,21,22,25,24,23,39,36,38,40,41,37,42/E:(5,6)(37,38)/F:5,27,26,4,30,31,29,28,1,9,8,33,34,10,11,32,12,35,13,6,2,3,16,14,15,19,17,18,7,20,21,22,25,24,23,39,38,36,40,41,37,42/E:(5,6)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;s1;s3;s9;;s11;;s2;s3;s6s8;s10;s11;s13;s19;s20;s21;s12s15s17;s14s16;s17s18;s2;s6;s23;s24;s25;s25;s7;s14;s15s33;s24s32;d7;s13s22;s7;s19;s20;s21;s18s22;s1;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:4.7985,9.2656,0;4.1529,8.5018,0;-.1827,7.096,0;-.5196,8.0375,0;6.9909,9.6504,0;6.9922,8.6504,0;8.7349,5.5052,0;5.7837,9.0941,0;-.8323,6.3282,0;-.4976,5.38,0;2.4687,4.8501,0;2.1274,5.7952,0;-.8675,1.5027,0;4.4961,7.557,0;.8014,6.9155,0;6.1269,8.1493,0;.493,5.2071,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.1435,5.9741,0;5.4848,7.376,0;.8264,4.2613,0;3.1685,8.6775,0;7.8589,8.1516,0;.1592,6.1506,0;4.882,5.7331,0;-.8993,3.9709,0;.8209,3.2614,0;7.8682,6.0041,0;2.7719,7.2576,0;1.7867,7.0866,0;7.0015,6.5029,0;9.6002,6.0063,0;0,2.0104,0;8.7362,4.5052,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;4.6278,9.7355,0;-.1962,8.4188,0;-1.0116,8.127,0;6.5576,9.8999,0;7.4236,9.901,0;6.2761,9.1811,0;5.7831,9.5941,0;-1.1514,6.7131,0;-1.2672,6.0816,0;-.9905,5.2961,0;-.4986,4.88,0;2.7885,4.4657,0;2.9026,5.0986,0;2.6201,5.8804,0;2.1296,6.2952,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.4938,7.057,0;.8038,7.4155,0;6.4495,7.7673,0;.9847,5.1165,0;2.2501,3.8311,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.0806,8.1853,0;3.2564,9.1697,0;2.6763,8.7654,0;8.1084,8.5849,0;7.6095,7.7182,0;8.2923,7.9021,0;.2474,6.6427,0;.0709,5.6584,0;-.333,6.2389,0;4.4126,5.9053,0;5.3514,5.5608,0;4.7097,5.2637,0;-.9823,4.464,0;-.8164,3.4779,0;-1.3924,3.888,0;.3209,3.2641,0;1.3209,3.2586,0;.8181,2.7614,0;7.6188,5.5707,0;8.1176,6.4374,0;2.8574,6.765,0;2.6864,7.7503,0;1.8722,6.5939,0;1.7011,7.5792,0;6.7521,6.0696,0;7.2509,6.9363,0;9.1695,4.2558,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI189934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189934_s0.sdf