CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192150 (105809)

Formula C₃₉H₆₄O₁₆

MW 788.92

InChIKey DHEBGTQGALZORI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.32

logP -1.1943

PSA 257.68

MR 191.923

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.89032

PM7_Total_Energy_ev -10380.42016

PM7_Electronic_Energy_ev -130982.84044

PM7_Dipole_Debye 4.87029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev 0.743

PM7_COSMO_Area_square_ang 690.94

PM7_COSMO_Volue_cubic_ang 963.7

PM7_Electron_Affinity_ev -0.743

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.827120191829838

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C)O)O)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@H](O)C)O)C)C2)C)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3

InChI_3D 1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1

AuxInfo 1/0/N:37,34,33,35,36,1,3,6,5,7,8,4,9,38,39,26,25,2,14,10,11,12,15,27,13,20,19,21,17,16,18,23,22,24,29,28,30,31,32,52,43,48,47,49,45,44,46,51,50,55,41,40,53,42,54/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s4s6;s9s13;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2s7s11;s8s12s13;s25;s26;s31;s32;;s27;s13s37;s25s28;s26s29;s27s30;s15;s16;s17;s18;s19;s20;s21;s22;s23;s39;s14s30;s24s28;s29s38;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-2.2626,5.7202,0;-2.2642,4.7203,0;-3.1307,6.2266,0;-1.4001,4.2139,0;-4.8776,4.2126,0;-2.2724,2.7131,0;-3.1448,3.2134,0;-5.7514,4.7231,0;-5.7369,7.7484,0;-4.0029,5.7277,0;-4.006,4.7176,0;-4.8714,6.2346,0;-6.6229,6.2342,0;-1.4001,3.2134,0;-6.6138,7.247,0;;2.5061,10.4863,0;2.2033,4.1442,0;-.8675,.4975,0;1.5237,10.6734,0;1.8686,5.0865,0;.8675,.4975,0;2.8407,9.5439,0;1.5589,3.3794,0;-.8675,1.5027,0;.8693,9.9104,0;.8795,5.2659,0;.8675,1.5027,0;2.1863,8.7809,0;.5699,3.5588,0;-3.1359,4.2189,0;-5.7482,5.7332,0;-2.5903,1.1954,0;-.2384,11.2652,0;-2.2725,3.7144,0;-5.7479,6.7332,0;-7.3082,4.3553,0;1.4893,6.9062,0;-6.9656,5.2948,0;0,2.0104,0;1.1973,8.9603,0;.2251,4.503,0;-7.5999,7.0807,0;1.1236,-1.3417,0;4.2324,10.7732,0;3.3229,2.7992,0;-1.4629,-1.1481,0;2.1431,12.3101,0;3.594,5.3786,0;2.5912,.7997,0;3.9523,8.1923,0;-7.905,5.6375,0;-.4151,3.3861,0;1.2132,2.441,0;1.8378,7.8436,0;-1.8288,5.9689,0;-3.4505,6.6109,0;-2.8077,6.6082,0;-1.2271,4.683,0;-.9079,4.126,0;-4.5564,3.8293,0;-5.2001,3.8305,0;-1.9514,2.3298,0;-2.5934,2.3298,0;-3.3162,2.7437,0;-3.6367,3.3026,0;-5.9246,4.254,0;-6.2435,4.8118,0;-5.9851,8.1825,0;-5.3029,7.9966,0;-4.4369,5.4794,0;-3.573,4.9676,0;-4.5163,6.5865,0;-7.1149,6.3234,0;-1.23,2.7432,0;-6.7821,7.7179,0;-.321,-.3833,0;2.512,10.9862,0;2.6377,4.3916,0;-1.36,.5838,0;1.0937,10.9285,0;1.8715,5.5865,0;1.0376,.0273,0;3.2759,9.79,0;1.9912,3.1281,0;-1.0404,1.9719,0;.4327,9.6668,0;.4487,5.5197,0;1.3597,1.4149,0;2.6171,8.5271,0;.5684,3.0588,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.6255,10.9488,0;.1487,11.5817,0;-.5548,11.6523,0;-2.0203,4.1461,0;-2.5248,3.2827,0;-1.8408,3.4622,0;-6.2479,6.7334,0;-5.2479,6.733,0;-5.7477,7.2332,0;-7.778,4.5267,0;-6.8385,4.184,0;-7.4796,3.8856,0;1.958,6.732,0;1.0207,7.0805,0;-6.4958,5.1234,0;-7.9184,7.466,0;.9521,-1.8113,0;4.408,11.2413,0;3.8156,2.8841,0;-1.9551,-1.2359,0;1.8267,12.6972,0;3.7682,5.8473,0;2.9122,.4164,0;4.4455,8.2743,0;-7.9915,6.1299,0;

Duplicates ChEBI192150

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.sdf

Formula	C₃₉H₆₄O₁₆
MW	788.92
InChIKey	DHEBGTQGALZORI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.32
logP	-1.1943
PSA	257.68
MR	191.923
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.89032
PM7_Total_Energy_ev	-10380.42016
PM7_Electronic_Energy_ev	-130982.84044
PM7_Dipole_Debye	4.87029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	0.743
PM7_COSMO_Area_square_ang	690.94
PM7_COSMO_Volue_cubic_ang	963.7
PM7_Electron_Affinity_ev	-0.743
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.827120191829838
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4-dihydroxy-6-[[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{S})-16-hydroxy-17-[(1~{R})-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C)O)O)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@H](O)C)O)C)C2)C)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3
InChI_3D	1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1
AuxInfo	1/0/N:37,34,33,35,36,1,3,6,5,7,8,4,9,38,39,26,25,2,14,10,11,12,15,27,13,20,19,21,17,16,18,23,22,24,29,28,30,31,32,52,43,48,47,49,45,44,46,51,50,55,41,40,53,42,54/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s4s6;s9s13;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2s7s11;s8s12s13;s25;s26;s31;s32;;s27;s13s37;s25s28;s26s29;s27s30;s15;s16;s17;s18;s19;s20;s21;s22;s23;s39;s14s30;s24s28;s29s38;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-2.2626,5.7202,0;-2.2642,4.7203,0;-3.1307,6.2266,0;-1.4001,4.2139,0;-4.8776,4.2126,0;-2.2724,2.7131,0;-3.1448,3.2134,0;-5.7514,4.7231,0;-5.7369,7.7484,0;-4.0029,5.7277,0;-4.006,4.7176,0;-4.8714,6.2346,0;-6.6229,6.2342,0;-1.4001,3.2134,0;-6.6138,7.247,0;;2.5061,10.4863,0;2.2033,4.1442,0;-.8675,.4975,0;1.5237,10.6734,0;1.8686,5.0865,0;.8675,.4975,0;2.8407,9.5439,0;1.5589,3.3794,0;-.8675,1.5027,0;.8693,9.9104,0;.8795,5.2659,0;.8675,1.5027,0;2.1863,8.7809,0;.5699,3.5588,0;-3.1359,4.2189,0;-5.7482,5.7332,0;-2.5903,1.1954,0;-.2384,11.2652,0;-2.2725,3.7144,0;-5.7479,6.7332,0;-7.3082,4.3553,0;1.4893,6.9062,0;-6.9656,5.2948,0;0,2.0104,0;1.1973,8.9603,0;.2251,4.503,0;-7.5999,7.0807,0;1.1236,-1.3417,0;4.2324,10.7732,0;3.3229,2.7992,0;-1.4629,-1.1481,0;2.1431,12.3101,0;3.594,5.3786,0;2.5912,.7997,0;3.9523,8.1923,0;-7.905,5.6375,0;-.4151,3.3861,0;1.2132,2.441,0;1.8378,7.8436,0;-1.8288,5.9689,0;-3.4505,6.6109,0;-2.8077,6.6082,0;-1.2271,4.683,0;-.9079,4.126,0;-4.5564,3.8293,0;-5.2001,3.8305,0;-1.9514,2.3298,0;-2.5934,2.3298,0;-3.3162,2.7437,0;-3.6367,3.3026,0;-5.9246,4.254,0;-6.2435,4.8118,0;-5.9851,8.1825,0;-5.3029,7.9966,0;-4.4369,5.4794,0;-3.573,4.9676,0;-4.5163,6.5865,0;-7.1149,6.3234,0;-1.23,2.7432,0;-6.7821,7.7179,0;-.321,-.3833,0;2.512,10.9862,0;2.6377,4.3916,0;-1.36,.5838,0;1.0937,10.9285,0;1.8715,5.5865,0;1.0376,.0273,0;3.2759,9.79,0;1.9912,3.1281,0;-1.0404,1.9719,0;.4327,9.6668,0;.4487,5.5197,0;1.3597,1.4149,0;2.6171,8.5271,0;.5684,3.0588,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.6255,10.9488,0;.1487,11.5817,0;-.5548,11.6523,0;-2.0203,4.1461,0;-2.5248,3.2827,0;-1.8408,3.4622,0;-6.2479,6.7334,0;-5.2479,6.733,0;-5.7477,7.2332,0;-7.778,4.5267,0;-6.8385,4.184,0;-7.4796,3.8856,0;1.958,6.732,0;1.0207,7.0805,0;-6.4958,5.1234,0;-7.9184,7.466,0;.9521,-1.8113,0;4.408,11.2413,0;3.8156,2.8841,0;-1.9551,-1.2359,0;1.8267,12.6972,0;3.7682,5.8473,0;2.9122,.4164,0;4.4455,8.2743,0;-7.9915,6.1299,0;
Duplicates	ChEBI192150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192150.sdf