CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193921_s0 (107265)

Formula C₃₄H₅₂O₁₂

MW 652.78

InChIKey MNZAIHQSWNCDQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.88

logP 0.9194

PSA 184.6

MR 162.394

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.69151

PM7_Total_Energy_ev -8422.55298

PM7_Electronic_Energy_ev -95038.78325

PM7_Dipole_Debye 9.80753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.202

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 589.08

PM7_COSMO_Volue_cubic_ang 774.58

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 10.202

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.8961239121531688

OPENEYE_Name 3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(CO7)O)O)O)C)C)O

Canonical_SMILES O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H](C2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O

InChI 1/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3

InChI_3D 1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3/t16-,18+,19+,20+,21+,22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-/m0/s1

AuxInfo 1/0/N:32,34,33,6,7,9,8,5,11,10,12,1,13,4,14,26,2,16,19,15,17,18,20,3,23,21,22,24,25,27,28,30,29,31,39,35,42,40,41,43,44,36,37,38,45,46/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;;s2s5;s6s13;s8;s7s17;s9s13;s14;s20;;s22;s21;s22;s23;s24;s25;s10s15;s11s16s17;s12s18s29;s26;s29;s30;d3;s3s4;s14s27;s26s28;s20;s21;s22;s23;s24;s31;s19s28;s25s27;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;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;s40;s41;s42;s43;s44;/rC:-9.5171,7.3197,0;-9.0835,6.4169,0;-10.5078,7.1839,0;-9.8065,5.7238,0;-7.3526,7.1175,0;-3.0013,5.5907,0;-3.8694,6.0971,0;-5.6163,4.083,0;-3.0112,2.5836,0;-6.4902,4.5936,0;-3.8835,3.0838,0;-6.4757,7.6189,0;-2.1388,4.0843,0;-.8675,1.5027,0;-7.3616,6.1047,0;-3.003,4.5908,0;-4.7447,4.588,0;-4.7416,5.5981,0;-2.1388,3.0839,0;-.8675,.4975,0;;2.2033,4.1442,0;1.8686,5.0865,0;.8675,.4975,0;1.5589,3.3794,0;.8795,5.2659,0;.8675,1.5027,0;.5699,3.5588,0;-6.487,5.6037,0;-3.8747,4.0894,0;-5.6102,6.105,0;-.6282,6.1543,0;-6.4866,6.6037,0;-3.0113,3.5849,0;-11.1978,7.9077,0;-10.6908,6.2004,0;0,2.0104,0;.2251,4.503,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.3229,2.7992,0;3.594,5.3786,0;2.5912,.7997,0;-4.3672,7.3369,0;-.4151,3.3861,0;1.2132,2.441,0;-9.2803,7.76,0;-10.0882,5.3106,0;-9.4249,5.4007,0;-7.8456,7.0343,0;-7.5208,7.5884,0;-2.8286,6.06,0;-2.5091,5.5026,0;-4.1892,6.4814,0;-3.5464,6.4787,0;-5.2952,3.6998,0;-5.9388,3.7009,0;-2.6901,2.2003,0;-3.3322,2.2003,0;-6.6633,4.1245,0;-6.9822,4.6823,0;-4.055,2.6142,0;-4.3755,3.1731,0;-6.7238,8.053,0;-6.0416,7.8671,0;-1.9658,4.5534,0;-1.6466,3.9965,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-7.5329,5.635,0;-3.4356,4.8415,0;-4.3117,4.8381,0;-5.1756,5.3498,0;-1.9687,2.6137,0;-1.36,.5838,0;-.321,-.3833,0;2.6377,4.3916,0;1.8715,5.5865,0;1.0376,.0273,0;1.9912,3.1281,0;1.0538,5.7346,0;1.3597,1.4149,0;.5684,3.0588,0;-.3744,6.5851,0;-.8821,5.7235,0;-1.059,6.4081,0;-6.9866,6.6039,0;-5.9866,6.6035,0;-6.4864,7.1037,0;-3.2635,3.1532,0;-2.759,4.0166,0;-2.5795,3.3326,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.8156,2.8841,0;3.7682,5.8473,0;2.9122,.4164,0;-4.4945,7.8205,0;

Duplicates ChEBI193921_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.sdf

Formula	C₃₄H₅₂O₁₂
MW	652.78
InChIKey	MNZAIHQSWNCDQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.88
logP	0.9194
PSA	184.6
MR	162.394
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.69151
PM7_Total_Energy_ev	-8422.55298
PM7_Electronic_Energy_ev	-95038.78325
PM7_Dipole_Debye	9.80753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.202
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	589.08
PM7_COSMO_Volue_cubic_ang	774.58
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	10.202
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.8961239121531688
OPENEYE_Name	3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(CO7)O)O)O)C)C)O
Canonical_SMILES	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H](C2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O
InChI	1/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3
InChI_3D	1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3/t16-,18+,19+,20+,21+,22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-/m0/s1
AuxInfo	1/0/N:32,34,33,6,7,9,8,5,11,10,12,1,13,4,14,26,2,16,19,15,17,18,20,3,23,21,22,24,25,27,28,30,29,31,39,35,42,40,41,43,44,36,37,38,45,46/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;;s2s5;s6s13;s8;s7s17;s9s13;s14;s20;;s22;s21;s22;s23;s24;s25;s10s15;s11s16s17;s12s18s29;s26;s29;s30;d3;s3s4;s14s27;s26s28;s20;s21;s22;s23;s24;s31;s19s28;s25s27;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;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;s40;s41;s42;s43;s44;/rC:-9.5171,7.3197,0;-9.0835,6.4169,0;-10.5078,7.1839,0;-9.8065,5.7238,0;-7.3526,7.1175,0;-3.0013,5.5907,0;-3.8694,6.0971,0;-5.6163,4.083,0;-3.0112,2.5836,0;-6.4902,4.5936,0;-3.8835,3.0838,0;-6.4757,7.6189,0;-2.1388,4.0843,0;-.8675,1.5027,0;-7.3616,6.1047,0;-3.003,4.5908,0;-4.7447,4.588,0;-4.7416,5.5981,0;-2.1388,3.0839,0;-.8675,.4975,0;;2.2033,4.1442,0;1.8686,5.0865,0;.8675,.4975,0;1.5589,3.3794,0;.8795,5.2659,0;.8675,1.5027,0;.5699,3.5588,0;-6.487,5.6037,0;-3.8747,4.0894,0;-5.6102,6.105,0;-.6282,6.1543,0;-6.4866,6.6037,0;-3.0113,3.5849,0;-11.1978,7.9077,0;-10.6908,6.2004,0;0,2.0104,0;.2251,4.503,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.3229,2.7992,0;3.594,5.3786,0;2.5912,.7997,0;-4.3672,7.3369,0;-.4151,3.3861,0;1.2132,2.441,0;-9.2803,7.76,0;-10.0882,5.3106,0;-9.4249,5.4007,0;-7.8456,7.0343,0;-7.5208,7.5884,0;-2.8286,6.06,0;-2.5091,5.5026,0;-4.1892,6.4814,0;-3.5464,6.4787,0;-5.2952,3.6998,0;-5.9388,3.7009,0;-2.6901,2.2003,0;-3.3322,2.2003,0;-6.6633,4.1245,0;-6.9822,4.6823,0;-4.055,2.6142,0;-4.3755,3.1731,0;-6.7238,8.053,0;-6.0416,7.8671,0;-1.9658,4.5534,0;-1.6466,3.9965,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-7.5329,5.635,0;-3.4356,4.8415,0;-4.3117,4.8381,0;-5.1756,5.3498,0;-1.9687,2.6137,0;-1.36,.5838,0;-.321,-.3833,0;2.6377,4.3916,0;1.8715,5.5865,0;1.0376,.0273,0;1.9912,3.1281,0;1.0538,5.7346,0;1.3597,1.4149,0;.5684,3.0588,0;-.3744,6.5851,0;-.8821,5.7235,0;-1.059,6.4081,0;-6.9866,6.6039,0;-5.9866,6.6035,0;-6.4864,7.1037,0;-3.2635,3.1532,0;-2.759,4.0166,0;-2.5795,3.3326,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.8156,2.8841,0;3.7682,5.8473,0;2.9122,.4164,0;-4.4945,7.8205,0;
Duplicates	ChEBI193921_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193921_s0.sdf