CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03190 (3461)

Formula C₂₀H₃₆O₁₂

MW 468.5

InChIKey AWSYOWHJNGZJGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.28

logP -2.4842

PSA 195.6

MR 106.737

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.00631

PM7_Total_Energy_ev -6486.89209

PM7_Electronic_Energy_ev -60431.37149

PM7_Dipole_Debye 6.02232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.222

PM7_LUMO_Energy_ev 0.883

PM7_COSMO_Area_square_ang 436.51

PM7_COSMO_Volue_cubic_ang 553.14

PM7_Electron_Affinity_ev -0.883

PM7_Ionization_Energy_ev 10.222

PM7_Energy_Gap_ev 11.105

PM7_Global_Hardness_ev 5.5525

PM7_Global_Softness_ev 0.180099054479964

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.388125

PM7_Electrophilicity_ev 1.9634606258442142

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl octanoate

SMILES C(=O)(CCCCCCC)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES CCCCCCCC(=O)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3

InChI_3D 1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

AuxInfo 1/0/N:11,16,18,20,19,17,12,13,14,15,7,8,1,3,4,2,5,6,9,10,29,30,21,25,26,24,27,28,31,22,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s2;s3;s4;s5;s6;s13;s15;s1s14;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:2.9105,8.6051,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;1.0289,15.3475,0;2.6417,9.5683,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;1.2977,14.3843,0;2.3729,10.5315,0;1.5665,13.4211,0;2.1041,11.4947,0;1.8353,12.4579,0;3.8791,8.3563,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;2.2108,7.8907,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;1.5105,15.4819,0;.5473,15.213,0;.8945,15.829,0;3.1233,9.7027,0;2.1601,9.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.8161,14.2499,0;1.7793,14.5187,0;2.8545,10.6659,0;1.8913,10.3971,0;1.0849,13.2867,0;2.0481,13.5555,0;2.5857,11.6291,0;1.6225,11.3603,0;1.3537,12.3235,0;2.3169,12.5923,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;

Duplicates DB03190

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.sdf

Formula	C₂₀H₃₆O₁₂
MW	468.5
InChIKey	AWSYOWHJNGZJGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.28
logP	-2.4842
PSA	195.6
MR	106.737
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.00631
PM7_Total_Energy_ev	-6486.89209
PM7_Electronic_Energy_ev	-60431.37149
PM7_Dipole_Debye	6.02232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.222
PM7_LUMO_Energy_ev	0.883
PM7_COSMO_Area_square_ang	436.51
PM7_COSMO_Volue_cubic_ang	553.14
PM7_Electron_Affinity_ev	-0.883
PM7_Ionization_Energy_ev	10.222
PM7_Energy_Gap_ev	11.105
PM7_Global_Hardness_ev	5.5525
PM7_Global_Softness_ev	0.180099054479964
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.388125
PM7_Electrophilicity_ev	1.9634606258442142
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl octanoate
SMILES	C(=O)(CCCCCCC)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	CCCCCCCC(=O)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3
InChI_3D	1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
AuxInfo	1/0/N:11,16,18,20,19,17,12,13,14,15,7,8,1,3,4,2,5,6,9,10,29,30,21,25,26,24,27,28,31,22,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s2;s3;s4;s5;s6;s13;s15;s1s14;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:2.9105,8.6051,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;1.0289,15.3475,0;2.6417,9.5683,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;1.2977,14.3843,0;2.3729,10.5315,0;1.5665,13.4211,0;2.1041,11.4947,0;1.8353,12.4579,0;3.8791,8.3563,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;2.2108,7.8907,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;1.5105,15.4819,0;.5473,15.213,0;.8945,15.829,0;3.1233,9.7027,0;2.1601,9.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.8161,14.2499,0;1.7793,14.5187,0;2.8545,10.6659,0;1.8913,10.3971,0;1.0849,13.2867,0;2.0481,13.5555,0;2.5857,11.6291,0;1.6225,11.3603,0;1.3537,12.3235,0;2.3169,12.5923,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;
Duplicates	DB03190
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03190.sdf