CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184129_s0 (98851)

Formula C₃₇H₄₆O₅

MW 570.77

InChIKey JPHOIGCQEIPBBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.28

logP 7.1241

PSA 79.29

MR 170.137

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.00973

PM7_Total_Energy_ev -6638.3312

PM7_Electronic_Energy_ev -65035.68444

PM7_Dipole_Debye 5.41807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 642.37

PM7_COSMO_Volue_cubic_ang 748.58

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 3.502894370960469

OPENEYE_Name (5~{Z})-5-[(2~{E},4~{Z},6~{E},8~{E})-11-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-2,9-dimethyl-undeca-2,4,6,8-tetraen-10-ynylidene]-3-[(~{E})-2-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]vinyl]furan-2-one

SMILES C(#CC(=CC=CC=CC=C(C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C4=C(CC(CC4(C)C)O)C

Canonical_SMILES C/C(=CC=C/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)/C=C/1OC(=O)C(=C1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O

InChI 1/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3

InChI_3D 1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1

AuxInfo 1/0/N:31,32,30,33,34,35,36,37,11,12,13,14,15,16,2,1,9,17,10,20,3,21,22,23,18,19,6,5,24,25,7,4,8,26,28,29,27,41,42,38,39,40/E:(4,5)(6,7)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;d4;s3;s5;s5;w7;;s11;w11;w12;s13;s14;w9;s2w15;s10w16;s6;;;;s20s21;s22s23;s4s21;s17;s22s27;s23s27;s6;s18;s19;s26;s26;s28;s28;s29;d8;s7s8;s27s29;s24;s25;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;s42;/rC:9.2454,-.4984,0;10.1608,-.0959,0;5.1134,2.4751,0;7.6435,-1.2029,0;4.117,2.3746,0;7.533,-2.1969,0;5.3228,3.4529,0;3.7112,3.2903,0;3.6144,1.51,0;6.2382,3.8555,0;10.488,2.8862,0;9.6816,3.4777,0;10.3789,1.8922,0;8.7662,3.0751,0;11.1852,1.3007,0;7.9599,3.6666,0;2.6144,1.513,0;11.0762,.3067,0;7.0445,3.264,0;6.6193,-2.6034,0;5.9102,-1.0101,0;;.8675,-1.5027,0;5.8079,-2.0101,0;0,-1.0052,0;6.8321,-.6096,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.3402,-2.7872,0;11.8825,-.2848,0;6.9355,2.27,0;8.0971,.5997,0;6.2787,.2234,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.7336,3.5009,0;4.4603,3.9597,0;2.6018,-.5004,0;4.8464,-1.7352,0;-.5954,-2.6508,0;5.4469,2.1026,0;3.8632,1.0763,0;6.2927,4.3525,0;10.9457,3.0875,0;9.7362,3.9747,0;9.9212,1.6909,0;8.7117,2.5781,0;11.6429,1.502,0;8.0144,4.1636,0;2.3657,1.9467,0;6.2589,-2.95,0;6.8984,-3.0183,0;5.7917,-.5244,0;5.4114,-1.0444,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;5.5882,-2.4592,0;-.4925,-.9189,0;8.045,-3.1907,0;8.6353,-2.3836,0;8.7438,-3.0823,0;11.5868,-.6879,0;12.1782,.1184,0;12.2857,-.5805,0;7.4325,2.2154,0;6.4385,2.3245,0;6.8809,1.773,0;8.4426,.2382,0;8.4585,.9452,0;7.7516,.9611,0;6.6952,.5,0;5.8623,-.0533,0;6.0021,.6398,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;4.4871,-2.0828,0;-1.0876,-2.7386,0;

Duplicates ChEBI184129_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.sdf

Formula	C₃₇H₄₆O₅
MW	570.77
InChIKey	JPHOIGCQEIPBBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.28
logP	7.1241
PSA	79.29
MR	170.137
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.00973
PM7_Total_Energy_ev	-6638.3312
PM7_Electronic_Energy_ev	-65035.68444
PM7_Dipole_Debye	5.41807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	642.37
PM7_COSMO_Volue_cubic_ang	748.58
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	3.502894370960469
OPENEYE_Name	(5~{Z})-5-[(2~{E},4~{Z},6~{E},8~{E})-11-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-2,9-dimethyl-undeca-2,4,6,8-tetraen-10-ynylidene]-3-[(~{E})-2-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]vinyl]furan-2-one
SMILES	C(#CC(=CC=CC=CC=C(C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C4=C(CC(CC4(C)C)O)C
Canonical_SMILES	C/C(=CC=C/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)/C=C/1OC(=O)C(=C1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
InChI	1/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3
InChI_3D	1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
AuxInfo	1/0/N:31,32,30,33,34,35,36,37,11,12,13,14,15,16,2,1,9,17,10,20,3,21,22,23,18,19,6,5,24,25,7,4,8,26,28,29,27,41,42,38,39,40/E:(4,5)(6,7)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;d4;s3;s5;s5;w7;;s11;w11;w12;s13;s14;w9;s2w15;s10w16;s6;;;;s20s21;s22s23;s4s21;s17;s22s27;s23s27;s6;s18;s19;s26;s26;s28;s28;s29;d8;s7s8;s27s29;s24;s25;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;s42;/rC:9.2454,-.4984,0;10.1608,-.0959,0;5.1134,2.4751,0;7.6435,-1.2029,0;4.117,2.3746,0;7.533,-2.1969,0;5.3228,3.4529,0;3.7112,3.2903,0;3.6144,1.51,0;6.2382,3.8555,0;10.488,2.8862,0;9.6816,3.4777,0;10.3789,1.8922,0;8.7662,3.0751,0;11.1852,1.3007,0;7.9599,3.6666,0;2.6144,1.513,0;11.0762,.3067,0;7.0445,3.264,0;6.6193,-2.6034,0;5.9102,-1.0101,0;;.8675,-1.5027,0;5.8079,-2.0101,0;0,-1.0052,0;6.8321,-.6096,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.3402,-2.7872,0;11.8825,-.2848,0;6.9355,2.27,0;8.0971,.5997,0;6.2787,.2234,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.7336,3.5009,0;4.4603,3.9597,0;2.6018,-.5004,0;4.8464,-1.7352,0;-.5954,-2.6508,0;5.4469,2.1026,0;3.8632,1.0763,0;6.2927,4.3525,0;10.9457,3.0875,0;9.7362,3.9747,0;9.9212,1.6909,0;8.7117,2.5781,0;11.6429,1.502,0;8.0144,4.1636,0;2.3657,1.9467,0;6.2589,-2.95,0;6.8984,-3.0183,0;5.7917,-.5244,0;5.4114,-1.0444,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;5.5882,-2.4592,0;-.4925,-.9189,0;8.045,-3.1907,0;8.6353,-2.3836,0;8.7438,-3.0823,0;11.5868,-.6879,0;12.1782,.1184,0;12.2857,-.5805,0;7.4325,2.2154,0;6.4385,2.3245,0;6.8809,1.773,0;8.4426,.2382,0;8.4585,.9452,0;7.7516,.9611,0;6.6952,.5,0;5.8623,-.0533,0;6.0021,.6398,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;4.4871,-2.0828,0;-1.0876,-2.7386,0;
Duplicates	ChEBI184129_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184129_s0.sdf