CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192070_s0 (105758)

Formula C₃₆H₆₂O₁₀

MW 654.88

InChIKey YWQANVSRCZLIRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.02

logP 2.2664

PSA 180.3

MR 174.584

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.33855

PM7_Total_Energy_ev -8212.37277

PM7_Electronic_Energy_ev -103546.54328

PM7_Dipole_Debye 5.74106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev 0.47

PM7_COSMO_Area_square_ang 580.88

PM7_COSMO_Volue_cubic_ang 821.93

PM7_Electron_Affinity_ev -0.47

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 10.236

PM7_Global_Hardness_ev 5.118

PM7_Global_Softness_ev 0.19538882375928096

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.2795

PM7_Electrophilicity_ev 2.1105806955842126

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(1~{S},4~{R})-4-hydroxy-1,5-dimethyl-1-[(3~{R},5~{S},6~{S},8~{S},9~{R},10~{S},12~{R},13~{S},14~{S},17~{R})-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-5-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C=C(C)C(CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)(C)OC5C(C(C(C(O5)CO)O)O)O)O

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

InChI 1/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3

InChI_3D 1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,33+,34+,35+,36+/m1/s1

AuxInfo 1/0/N:1,25,29,30,26,27,28,31,3,33,4,6,5,34,7,8,32,2,12,35,14,15,19,9,13,10,17,16,18,11,20,24,21,22,23,36,44,45,39,40,38,42,41,43,37,46/E:(3,4)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s2;s21;s22;s23;s24;s24;;s19;;s33;s2s33;s12s31s34;s19s20;s13;s14;s15;s16;s17;s18;s32;s35;s20s36;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;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;s38;s39;s40;s41;s42;s43;s44;s45;/rC:-2.3642,5.7477,0;-2.1944,4.7622,0;3.0412,4.5152,0;1.3382,10.5571,0;3.9182,5.0163,0;1.3264,9.5515,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;3.0718,9.5454,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;3.9342,9.0393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.0532,6.5304,0;3.0573,7.536,0;3.074,10.547,0;-2.963,4.1225,0;3.0586,8.5406,0;4.7455,6.976,0;2.1888,7.0402,0;4.7961,10.2355,0;3.6834,12.1874,0;2.4973,3.0337,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;-1.2561,4.4165,0;1.5589,3.3794,0;0,2.0104,0;1.0963,12.403,0;-.4179,6.8506,0;5.656,8.7263,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.9104,5.3549,0;1.2132,2.441,0;-1.9799,6.0676,0;-2.8334,5.9206,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;4.1663,4.5821,0;4.3524,5.2643,0;.8347,9.6422,0;1.1536,9.0824,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;4.4226,8.1189,0;1.7552,8.3008,0;2.6071,5.7757,0;2.6399,9.7974,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;4.1081,9.5081,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.2829,4.5068,0;-2.6431,3.7382,0;-3.3473,3.8026,0;3.3127,8.9712,0;2.8044,8.1099,0;3.4892,8.2864,0;4.8728,6.4925,0;5.229,7.1034,0;4.6181,7.4596,0;1.9409,7.4745,0;2.4367,6.606,0;1.7546,6.7924,0;4.8851,10.7275,0;4.7071,9.7434,0;5.2881,10.1465,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.4906,3.6016,0;-.1449,4.54,0;.7934,4.1943,0;.4477,3.2559,0;-1.4289,3.9474,0;1.2705,12.8717,0;-.5869,7.3211,0;5.9794,9.1077,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.2303,5.7391,0;

Duplicates ChEBI192070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.sdf

Formula	C₃₆H₆₂O₁₀
MW	654.88
InChIKey	YWQANVSRCZLIRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.02
logP	2.2664
PSA	180.3
MR	174.584
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.33855
PM7_Total_Energy_ev	-8212.37277
PM7_Electronic_Energy_ev	-103546.54328
PM7_Dipole_Debye	5.74106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	0.47
PM7_COSMO_Area_square_ang	580.88
PM7_COSMO_Volue_cubic_ang	821.93
PM7_Electron_Affinity_ev	-0.47
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	10.236
PM7_Global_Hardness_ev	5.118
PM7_Global_Softness_ev	0.19538882375928096
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.2795
PM7_Electrophilicity_ev	2.1105806955842126
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(1~{S},4~{R})-4-hydroxy-1,5-dimethyl-1-[(3~{R},5~{S},6~{S},8~{S},9~{R},10~{S},12~{R},13~{S},14~{S},17~{R})-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-5-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C=C(C)C(CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)(C)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@]3([C@H]2[C@H](O)C[C@H]2[C@]3(C)C[C@@H]([C@H]3[C@@]2(C)CC[C@H](C3(C)C)O)O)C)(CC[C@H](C(=C)C)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3
InChI_3D	1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,33+,34+,35+,36+/m1/s1
AuxInfo	1/0/N:1,25,29,30,26,27,28,31,3,33,4,6,5,34,7,8,32,2,12,35,14,15,19,9,13,10,17,16,18,11,20,24,21,22,23,36,44,45,39,40,38,42,41,43,37,46/E:(3,4)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;s16;s16;s17;s18;s6s9s11;s5s10;s8s9s22;s11s13;s2;s21;s22;s23;s24;s24;;s19;;s33;s2s33;s12s31s34;s19s20;s13;s14;s15;s16;s17;s18;s32;s35;s20s36;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;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;s38;s39;s40;s41;s42;s43;s44;s45;/rC:-2.3642,5.7477,0;-2.1944,4.7622,0;3.0412,4.5152,0;1.3382,10.5571,0;3.9182,5.0163,0;1.3264,9.5515,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;3.0718,9.5454,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;3.9342,9.0393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.0532,6.5304,0;3.0573,7.536,0;3.074,10.547,0;-2.963,4.1225,0;3.0586,8.5406,0;4.7455,6.976,0;2.1888,7.0402,0;4.7961,10.2355,0;3.6834,12.1874,0;2.4973,3.0337,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;-1.2561,4.4165,0;1.5589,3.3794,0;0,2.0104,0;1.0963,12.403,0;-.4179,6.8506,0;5.656,8.7263,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.9104,5.3549,0;1.2132,2.441,0;-1.9799,6.0676,0;-2.8334,5.9206,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;4.1663,4.5821,0;4.3524,5.2643,0;.8347,9.6422,0;1.1536,9.0824,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;4.4226,8.1189,0;1.7552,8.3008,0;2.6071,5.7757,0;2.6399,9.7974,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;4.1081,9.5081,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.2829,4.5068,0;-2.6431,3.7382,0;-3.3473,3.8026,0;3.3127,8.9712,0;2.8044,8.1099,0;3.4892,8.2864,0;4.8728,6.4925,0;5.229,7.1034,0;4.6181,7.4596,0;1.9409,7.4745,0;2.4367,6.606,0;1.7546,6.7924,0;4.8851,10.7275,0;4.7071,9.7434,0;5.2881,10.1465,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.4906,3.6016,0;-.1449,4.54,0;.7934,4.1943,0;.4477,3.2559,0;-1.4289,3.9474,0;1.2705,12.8717,0;-.5869,7.3211,0;5.9794,9.1077,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.2303,5.7391,0;
Duplicates	ChEBI192070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192070_s0.sdf