CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186933_s0 (101407)

Formula C₃₇H₅₂O₇

MW 608.81

InChIKey JRDPVKHVHJVBRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 5.3855

PSA 121.13

MR 168.88

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.59893

PM7_Total_Energy_ev -7314.03488

PM7_Electronic_Energy_ev -89203.56499

PM7_Dipole_Debye 5.15998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 531.29

PM7_COSMO_Volue_cubic_ang 766.17

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.216

PM7_Global_Hardness_ev 4.608

PM7_Global_Softness_ev 0.2170138888888889

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.152

PM7_Electrophilicity_ev 2.887942816840278

OPENEYE_Name [(2~{R},3~{S},4~{a}~{S},5~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-14-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{a},14~{b}-tetradecahydro-1~{H}-picen-3-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC3(C(CC2(C=O)C)C4C(=O)CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C

Canonical_SMILES O=C[C@]1(C)C[C@@H]2[C@H]3C(=O)C[C@H]4[C@@]([C@@]3(C)C[C@@H]([C@]2(C[C@@H]1OC(=O)c1ccccc1)C)O)(C)CC[C@H]1[C@@]4(C)CC[C@H]([C@]1(C)CO)O

InChI 1/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3

InChI_3D 1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3/t23-,25+,26-,27-,28+,29+,30+,32+,33-,34+,35-,36-,37+/m1/s1

AuxInfo 1/0/N:31,32,35,36,33,34,1,2,3,4,5,11,12,14,13,10,15,17,16,8,37,6,21,7,20,19,22,24,23,18,9,25,26,29,30,27,28,39,43,38,41,42,40,44/E:(8,9)(10,11)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;;;s11;s12;;;;s7;s10;s11;s15s18;s12;s16;s17;s8s15s23;s14s19s20;s13s19;s17s18s27;s16s21s24;s20s22;s25;s26;s27;s28;s29;s30;s30;d7;d8;d9;s22;s24;s37;s9s23;s1;s2;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s41;s42;s43;/rC:9.5574,8.7733,0;8.5741,8.5911,0;10.2112,8.0166,0;8.2412,7.6427,0;9.8783,7.0681,0;8.8916,6.8763,0;3.5105,3.0678,0;4.9756,5.9155,0;8.5605,5.9328,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.281,1.0517,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;;6.9982,4.0965,0;6.1565,1.5628,0;6.1179,4.5898,0;1.7692,1.0293,0;3.5317,1.0396,0;4.4023,1.5534,0;6.1432,2.582,0;.8855,-.5114,0;6.7507,5.3641,0;2.6365,.5315,0;3.524,2.0396,0;5.2662,2.057,0;7.6684,1.7239,0;1.5307,-1.2754,0;-.2373,-1.8537,0;3.4996,4.0677,0;3.9931,5.729,0;9.212,5.1742,0;-1.7231,.3056,0;6.7674,-.0771,0;-.879,-2.6207,0;7.5777,5.7478,0;9.723,9.2451,0;8.2489,8.9709,0;10.7024,8.1098,0;7.7496,7.5516,0;10.2052,6.6898,0;5.1404,6.3876,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;-.1713,-.4697,0;7.4915,4.0147,0;6.648,1.6547,0;6.3636,5.6805,0;7.1379,5.0477,0;7.0671,5.7513,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-2.0449,-.0771,0;7.2605,-.1602,0;-.7072,-3.0903,0;

Duplicates ChEBI186933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.sdf

Formula	C₃₇H₅₂O₇
MW	608.81
InChIKey	JRDPVKHVHJVBRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	5.3855
PSA	121.13
MR	168.88
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.59893
PM7_Total_Energy_ev	-7314.03488
PM7_Electronic_Energy_ev	-89203.56499
PM7_Dipole_Debye	5.15998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	531.29
PM7_COSMO_Volue_cubic_ang	766.17
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.216
PM7_Global_Hardness_ev	4.608
PM7_Global_Softness_ev	0.2170138888888889
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.152
PM7_Electrophilicity_ev	2.887942816840278
OPENEYE_Name	[(2~{R},3~{S},4~{a}~{S},5~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-14-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{a},14~{b}-tetradecahydro-1~{H}-picen-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC3(C(CC2(C=O)C)C4C(=O)CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C
Canonical_SMILES	O=C[C@]1(C)C[C@@H]2[C@H]3C(=O)C[C@H]4[C@@]([C@@]3(C)C[C@@H]([C@]2(C[C@@H]1OC(=O)c1ccccc1)C)O)(C)CC[C@H]1[C@@]4(C)CC[C@H]([C@]1(C)CO)O
InChI	1/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3
InChI_3D	1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3/t23-,25+,26-,27-,28+,29+,30+,32+,33-,34+,35-,36-,37+/m1/s1
AuxInfo	1/0/N:31,32,35,36,33,34,1,2,3,4,5,11,12,14,13,10,15,17,16,8,37,6,21,7,20,19,22,24,23,18,9,25,26,29,30,27,28,39,43,38,41,42,40,44/E:(8,9)(10,11)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;;;s11;s12;;;;s7;s10;s11;s15s18;s12;s16;s17;s8s15s23;s14s19s20;s13s19;s17s18s27;s16s21s24;s20s22;s25;s26;s27;s28;s29;s30;s30;d7;d8;d9;s22;s24;s37;s9s23;s1;s2;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s41;s42;s43;/rC:9.5574,8.7733,0;8.5741,8.5911,0;10.2112,8.0166,0;8.2412,7.6427,0;9.8783,7.0681,0;8.8916,6.8763,0;3.5105,3.0678,0;4.9756,5.9155,0;8.5605,5.9328,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.281,1.0517,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;;6.9982,4.0965,0;6.1565,1.5628,0;6.1179,4.5898,0;1.7692,1.0293,0;3.5317,1.0396,0;4.4023,1.5534,0;6.1432,2.582,0;.8855,-.5114,0;6.7507,5.3641,0;2.6365,.5315,0;3.524,2.0396,0;5.2662,2.057,0;7.6684,1.7239,0;1.5307,-1.2754,0;-.2373,-1.8537,0;3.4996,4.0677,0;3.9931,5.729,0;9.212,5.1742,0;-1.7231,.3056,0;6.7674,-.0771,0;-.879,-2.6207,0;7.5777,5.7478,0;9.723,9.2451,0;8.2489,8.9709,0;10.7024,8.1098,0;7.7496,7.5516,0;10.2052,6.6898,0;5.1404,6.3876,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;-.1713,-.4697,0;7.4915,4.0147,0;6.648,1.6547,0;6.3636,5.6805,0;7.1379,5.0477,0;7.0671,5.7513,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-2.0449,-.0771,0;7.2605,-.1602,0;-.7072,-3.0903,0;
Duplicates	ChEBI186933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186933_s0.sdf