CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182616_s0 (97650)

Formula C₃₈H₆₂O₁₂

MW 710.9

InChIKey OSHZDTNWJYPSSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 119

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.62

logP 2.0813

PSA 176.76

MR 180.867

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.95742

PM7_Total_Energy_ev -9048.9478

PM7_Electronic_Energy_ev -106212.73251

PM7_Dipole_Debye 1.38053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 665.89

PM7_COSMO_Volue_cubic_ang 865.52

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 1.8389928557775017

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(1~{R},2~{S},4~{S},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C

Canonical_SMILES C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@@H]([C@H]2C)[C@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C38H62O12/c1-18-7-12-38(47-15-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)48-35-33(44)31(42)30(41)27(49-35)17-46-34-32(43)29(40)25(39)16-45-34/h18-35,39-44H,5-17H2,1-4H3

InChI_3D 1S/C38H62O12/c1-18-7-12-38(47-15-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)48-35-33(44)31(42)30(41)27(49-35)17-46-34-32(43)29(40)25(39)16-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-/m0/s1

AuxInfo 1/0/N:34,35,36,37,1,2,4,5,3,7,6,8,10,9,11,12,38,18,19,13,21,14,15,16,22,20,28,17,23,25,24,26,27,29,30,31,32,33,43,44,46,45,47,48,39,50,40,49,42,41/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;;s1s10;s2;s3s14;s9s14;;s4s11;s17;s9s17;s5s10;s12;s22;;s24;s23;s24;s25;s26;s27;s7s13s15;s6s16s17;s8s19;s18;s19;s31;s32;s28;s12s29;s11s33;s20s33;s28s30;s22;s23;s24;s25;s26;s27;s21s30;s29s38;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-11.3113,-2.1949,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-11.9625,-1.4292,0;-12.9457,-1.6123,0;-10.4748,-8.343,0;-11.3417,-7.8445,0;-13.2841,-2.5534,0;-9.6067,-7.8465,0;-11.3405,-6.8393,0;-12.6328,-3.319,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.9436,-5.1965,0;-11.6431,-3.1437,0;-1.7445,.0029,0;-1.76,-2.013,0;-10.4724,-6.3326,0;-12.5753,.21,0;-14.6708,-1.3183,0;-9.3527,-9.686,0;-11.9389,-9.4894,0;-14.4013,-3.9004,0;-7.8826,-7.5463,0;-9.2587,-5.9034,0;-12.2882,-4.2578,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-10.9932,-1.8091,0;-10.8756,-2.4403,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-11.5315,-1.1759,0;-12.9495,-1.1124,0;-10.7962,-8.726,0;-11.8341,-7.7576,0;-13.7183,-2.3054,0;-9.4371,-8.3169,0;-11.8328,-6.9265,0;-13.0647,-3.5711,0;-9.1134,-6.9297,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-12.2572,.5958,0;-14.8445,-.8495,0;-9.5248,-10.1555,0;-12.4313,-9.5766,0;-14.8942,-3.8164,0;-7.562,-7.93,0;

Duplicates ChEBI182616_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.sdf

Formula	C₃₈H₆₂O₁₂
MW	710.9
InChIKey	OSHZDTNWJYPSSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	119
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.62
logP	2.0813
PSA	176.76
MR	180.867
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.95742
PM7_Total_Energy_ev	-9048.9478
PM7_Electronic_Energy_ev	-106212.73251
PM7_Dipole_Debye	1.38053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	665.89
PM7_COSMO_Volue_cubic_ang	865.52
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	1.8389928557775017
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(1~{R},2~{S},4~{S},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
Canonical_SMILES	C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@@H]([C@H]2C)[C@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C38H62O12/c1-18-7-12-38(47-15-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)48-35-33(44)31(42)30(41)27(49-35)17-46-34-32(43)29(40)25(39)16-45-34/h18-35,39-44H,5-17H2,1-4H3
InChI_3D	1S/C38H62O12/c1-18-7-12-38(47-15-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)48-35-33(44)31(42)30(41)27(49-35)17-46-34-32(43)29(40)25(39)16-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-/m0/s1
AuxInfo	1/0/N:34,35,36,37,1,2,4,5,3,7,6,8,10,9,11,12,38,18,19,13,21,14,15,16,22,20,28,17,23,25,24,26,27,29,30,31,32,33,43,44,46,45,47,48,39,50,40,49,42,41/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;;s1s10;s2;s3s14;s9s14;;s4s11;s17;s9s17;s5s10;s12;s22;;s24;s23;s24;s25;s26;s27;s7s13s15;s6s16s17;s8s19;s18;s19;s31;s32;s28;s12s29;s11s33;s20s33;s28s30;s22;s23;s24;s25;s26;s27;s21s30;s29s38;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-11.3113,-2.1949,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-11.9625,-1.4292,0;-12.9457,-1.6123,0;-10.4748,-8.343,0;-11.3417,-7.8445,0;-13.2841,-2.5534,0;-9.6067,-7.8465,0;-11.3405,-6.8393,0;-12.6328,-3.319,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.9436,-5.1965,0;-11.6431,-3.1437,0;-1.7445,.0029,0;-1.76,-2.013,0;-10.4724,-6.3326,0;-12.5753,.21,0;-14.6708,-1.3183,0;-9.3527,-9.686,0;-11.9389,-9.4894,0;-14.4013,-3.9004,0;-7.8826,-7.5463,0;-9.2587,-5.9034,0;-12.2882,-4.2578,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-10.9932,-1.8091,0;-10.8756,-2.4403,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-11.5315,-1.1759,0;-12.9495,-1.1124,0;-10.7962,-8.726,0;-11.8341,-7.7576,0;-13.7183,-2.3054,0;-9.4371,-8.3169,0;-11.8328,-6.9265,0;-13.0647,-3.5711,0;-9.1134,-6.9297,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-12.2572,.5958,0;-14.8445,-.8495,0;-9.5248,-10.1555,0;-12.4313,-9.5766,0;-14.8942,-3.8164,0;-7.562,-7.93,0;
Duplicates	ChEBI182616_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182616_s0.sdf