CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187170_s0 (101612)

Formula C₃₆H₅₄O₁₉

MW 790.81

InChIKey DQEFEBPAPFSJLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 3.7

logP 2.29

PSA 238.09

MR 184.473

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -867.77208

PM7_Total_Energy_ev -10764.2223

PM7_Electronic_Energy_ev -136756.94032

PM7_Dipole_Debye 5.72629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev 0.538

PM7_COSMO_Area_square_ang 695.62

PM7_COSMO_Volue_cubic_ang 967.11

PM7_Electron_Affinity_ev -0.538

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 10.796

PM7_Global_Hardness_ev 5.398

PM7_Global_Softness_ev 0.1852537977028529

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.3495

PM7_Electrophilicity_ev 2.187810300111152

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5,6-tri(propanoyloxy)-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl propanoate

SMILES C(=O)(CC)OC1C(C(OC(C1OC(=O)CC)OC2C(C(C(OC2COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)COC(=O)CC)OC(=O)CC

Canonical_SMILES CCC(=O)OC[C@@H]1O[C@@H](OC(=O)CC)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](COC(=O)CC)[C@@H]([C@@H]([C@@H]1OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC

InChI 1/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3

InChI_3D 1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3/t19-,20-,29-,30-,31-,32-,33+,34-,35-,36+/m0/s1

AuxInfo 1/0/N:25,26,21,19,20,23,22,24,33,34,29,27,28,31,30,32,35,36,15,16,7,8,3,1,2,5,4,6,11,12,9,10,14,13,17,18,43,44,39,37,38,41,40,42,53,54,46,45,49,47,48,51,50,52,55/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s9;s10;s11;s12;s14;s13;;;;;;;;;s1s19;s2s20;s3s21;s4s22;s5s23;s6s24;s7s25;s8s26;s15;s16;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s1s9;s2s10;s3s11;s4s13;s5s14;s6s17;s7s35;s8s36;s12s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:2.1086,-1.169,0;2.7126,1.169,0;-.5634,-1.2077,0;2.9341,1.7391,0;5.3678,4.5986,0;3.0158,6.083,0;-3.9149,.0795,0;-1.785,4.6862,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;3.2998,4.3744,0;.8675,1.5027,0;3.3926,-2.7023,0;3.9877,-.3718,0;-1.2438,-3.0884,0;4.9041,2.0845,0;7.3397,4.9325,0;3.7182,7.9556,0;-5.8839,-.2717,0;-3.756,4.3465,0;2.7506,-1.9356,0;3.3501,.3986,0;-.9036,-2.148,0;3.9191,1.9118,0;6.3538,4.7655,0;3.367,7.0193,0;-4.8994,-.0961,0;-2.7705,4.5163,0;-2.5903,1.1954,0;-.1598,4.0874,0;2.4515,-.2296,0;1.7266,1.0021,0;.421,-1.0321,0;2.2921,2.5057,0;4.7302,5.369,0;2.0293,5.919,0;-3.2707,-.6853,0;-1.4393,5.6245,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.061,2.1064,0;-1.2077,-.4429,0;2.5912,.7997,0;5.0193,3.6613,0;3.651,5.3107,0;-3.5748,1.0198,0;-1.1452,3.9176,0;1.2132,2.441,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.0404,1.9719,0;1.3947,4.8547,0;3.7915,4.2837,0;1.3597,1.4149,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;4.3729,-.053,0;3.6025,-.6906,0;4.3064,-.757,0;-.7737,-3.2585,0;-1.714,-2.9183,0;-1.4139,-3.5585,0;4.8177,2.577,0;4.9904,1.592,0;5.3966,2.1708,0;7.2563,5.4254,0;7.4232,4.4395,0;7.8327,5.0159,0;3.25,8.1312,0;4.1863,7.78,0;3.8938,8.4237,0;-5.7961,-.7639,0;-5.9717,.2205,0;-6.3761,-.3595,0;-3.8409,4.8393,0;-3.6711,3.8538,0;-4.2487,4.2616,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.7353,.7174,0;2.9649,.0799,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;3.8328,2.4043,0;4.0055,1.4193,0;6.2703,5.2585,0;6.4372,4.2726,0;2.8988,7.1949,0;3.8351,6.8437,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.8554,5.0091,0;-2.6856,4.0236,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.2447,4.5801,0;-.0749,3.5947,0;

Duplicates ChEBI187170_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.sdf

Formula	C₃₆H₅₄O₁₉
MW	790.81
InChIKey	DQEFEBPAPFSJLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	3.7
logP	2.29
PSA	238.09
MR	184.473
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-867.77208
PM7_Total_Energy_ev	-10764.2223
PM7_Electronic_Energy_ev	-136756.94032
PM7_Dipole_Debye	5.72629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	0.538
PM7_COSMO_Area_square_ang	695.62
PM7_COSMO_Volue_cubic_ang	967.11
PM7_Electron_Affinity_ev	-0.538
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	10.796
PM7_Global_Hardness_ev	5.398
PM7_Global_Softness_ev	0.1852537977028529
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.3495
PM7_Electrophilicity_ev	2.187810300111152
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5,6-tri(propanoyloxy)-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl propanoate
SMILES	C(=O)(CC)OC1C(C(OC(C1OC(=O)CC)OC2C(C(C(OC2COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)COC(=O)CC)OC(=O)CC
Canonical_SMILES	CCC(=O)OC[C@@H]1O[C@@H](OC(=O)CC)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](COC(=O)CC)[C@@H]([C@@H]([C@@H]1OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
InChI	1/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3
InChI_3D	1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3/t19-,20-,29-,30-,31-,32-,33+,34-,35-,36+/m0/s1
AuxInfo	1/0/N:25,26,21,19,20,23,22,24,33,34,29,27,28,31,30,32,35,36,15,16,7,8,3,1,2,5,4,6,11,12,9,10,14,13,17,18,43,44,39,37,38,41,40,42,53,54,46,45,49,47,48,51,50,52,55/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s9;s10;s11;s12;s14;s13;;;;;;;;;s1s19;s2s20;s3s21;s4s22;s5s23;s6s24;s7s25;s8s26;s15;s16;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s1s9;s2s10;s3s11;s4s13;s5s14;s6s17;s7s35;s8s36;s12s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:2.1086,-1.169,0;2.7126,1.169,0;-.5634,-1.2077,0;2.9341,1.7391,0;5.3678,4.5986,0;3.0158,6.083,0;-3.9149,.0795,0;-1.785,4.6862,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;3.2998,4.3744,0;.8675,1.5027,0;3.3926,-2.7023,0;3.9877,-.3718,0;-1.2438,-3.0884,0;4.9041,2.0845,0;7.3397,4.9325,0;3.7182,7.9556,0;-5.8839,-.2717,0;-3.756,4.3465,0;2.7506,-1.9356,0;3.3501,.3986,0;-.9036,-2.148,0;3.9191,1.9118,0;6.3538,4.7655,0;3.367,7.0193,0;-4.8994,-.0961,0;-2.7705,4.5163,0;-2.5903,1.1954,0;-.1598,4.0874,0;2.4515,-.2296,0;1.7266,1.0021,0;.421,-1.0321,0;2.2921,2.5057,0;4.7302,5.369,0;2.0293,5.919,0;-3.2707,-.6853,0;-1.4393,5.6245,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.061,2.1064,0;-1.2077,-.4429,0;2.5912,.7997,0;5.0193,3.6613,0;3.651,5.3107,0;-3.5748,1.0198,0;-1.1452,3.9176,0;1.2132,2.441,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.0404,1.9719,0;1.3947,4.8547,0;3.7915,4.2837,0;1.3597,1.4149,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;4.3729,-.053,0;3.6025,-.6906,0;4.3064,-.757,0;-.7737,-3.2585,0;-1.714,-2.9183,0;-1.4139,-3.5585,0;4.8177,2.577,0;4.9904,1.592,0;5.3966,2.1708,0;7.2563,5.4254,0;7.4232,4.4395,0;7.8327,5.0159,0;3.25,8.1312,0;4.1863,7.78,0;3.8938,8.4237,0;-5.7961,-.7639,0;-5.9717,.2205,0;-6.3761,-.3595,0;-3.8409,4.8393,0;-3.6711,3.8538,0;-4.2487,4.2616,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.7353,.7174,0;2.9649,.0799,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;3.8328,2.4043,0;4.0055,1.4193,0;6.2703,5.2585,0;6.4372,4.2726,0;2.8988,7.1949,0;3.8351,6.8437,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.8554,5.0091,0;-2.6856,4.0236,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.2447,4.5801,0;-.0749,3.5947,0;
Duplicates	ChEBI187170_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187170_s0.sdf