CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5634 (2406)

Formula C₃₅H₅₆O₈

MW 604.82

InChIKey QUBNLZCADIYAFW-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 4.6693

PSA 136.68

MR 164.23

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.63925

PM7_Total_Energy_ev -7418.76089

PM7_Electronic_Energy_ev -87808.39119

PM7_Dipole_Debye 5.70442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 541.96

PM7_COSMO_Volue_cubic_ang 762.66

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 10.164

PM7_Global_Hardness_ev 5.082

PM7_Global_Softness_ev 0.19677292404565133

PM7_Chemical_Potential_ev -4.008

PM7_Electronigativity_ev 4.008

PM7_Back_Donation_Energy_ev -1.2705

PM7_Electrophilicity_ev 1.580486422668241

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/f/h40H

InChI_3D 1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:32,33,30,34,29,31,1,4,5,6,11,10,12,7,9,8,13,14,35,2,15,19,17,16,18,20,21,22,3,27,25,28,23,26,24,42,39,40,41,36,38,37,43/E:(1,2)(40,41)/F:32,33,30,34,29,31,1,4,5,6,11,10,12,7,9,8,13,14,35,2,15,19,17,16,18,20,21,22,3,27,25,28,23,26,24,42,39,40,41,38,36,37,43/E:(1,2)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;s20;s21;s2s7;s3s8s9s15;s11s16s17;s10s16s23;s12s13;s17s18;s23;s25;s26;s27;s27;s28;s28;d3;s14s22;s3;s19;s20;s21;s35;s18s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s39;s40;s41;s42;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;1.1674,12.8507,0;0,2.0104,0;2.4988,11.7428,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;

Duplicates ChEBI5634

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.sdf

Formula	C₃₅H₅₆O₈
MW	604.82
InChIKey	QUBNLZCADIYAFW-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	4.6693
PSA	136.68
MR	164.23
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.63925
PM7_Total_Energy_ev	-7418.76089
PM7_Electronic_Energy_ev	-87808.39119
PM7_Dipole_Debye	5.70442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	541.96
PM7_COSMO_Volue_cubic_ang	762.66
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	10.164
PM7_Global_Hardness_ev	5.082
PM7_Global_Softness_ev	0.19677292404565133
PM7_Chemical_Potential_ev	-4.008
PM7_Electronigativity_ev	4.008
PM7_Back_Donation_Energy_ev	-1.2705
PM7_Electrophilicity_ev	1.580486422668241
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/f/h40H
InChI_3D	1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:32,33,30,34,29,31,1,4,5,6,11,10,12,7,9,8,13,14,35,2,15,19,17,16,18,20,21,22,3,27,25,28,23,26,24,42,39,40,41,36,38,37,43/E:(1,2)(40,41)/F:32,33,30,34,29,31,1,4,5,6,11,10,12,7,9,8,13,14,35,2,15,19,17,16,18,20,21,22,3,27,25,28,23,26,24,42,39,40,41,38,36,37,43/E:(1,2)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;s20;s21;s2s7;s3s8s9s15;s11s16s17;s10s16s23;s12s13;s17s18;s23;s25;s26;s27;s27;s28;s28;d3;s14s22;s3;s19;s20;s21;s35;s18s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s39;s40;s41;s42;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;1.1674,12.8507,0;0,2.0104,0;2.4988,11.7428,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;
Duplicates	ChEBI5634
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5634.sdf