CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02889_p7 (3166)

Formula C₁₉H₃₄NO₁₃

MW 484.48

InChIKey SNMISNLUIRCRQE-BPUYEQMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6

logP -7.4149

PSA 246.6

MR 105.563

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.72498

PM7_Total_Energy_ev -6811.29904

PM7_Electronic_Energy_ev -62199.55417

PM7_Dipole_Debye 12.24149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.582

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 439.32

PM7_COSMO_Volue_cubic_ang 538.59

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 12.582

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -8.037

PM7_Electronigativity_ev 8.037

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 7.105981188118812

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/p+1/fC19H34NO13/h20H/q+1

InChI_3D 1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/p+1/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:17,1,18,19,13,2,3,14,5,4,6,8,7,9,12,11,10,15,16,20,31,32,23,24,26,25,27,29,28,30,21,22,33/F:m/rA:67cCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;s9;s8;s9;s5;s10;s12;s11;s13;s2;s14;s3s5;s13s16;s14s15;s4;s6;s7;s8;s9;s11;s12;s15;s18;s19;s10s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s20;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-6.1728,-1.4153,0;.8886,7.6743,0;1.2132,2.441,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-6.1721,-.9153,0;.3963,7.7621,0;-.9927,-1.3182,0;

Duplicates DB02889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.sdf

Formula	C₁₉H₃₄NO₁₃
MW	484.48
InChIKey	SNMISNLUIRCRQE-BPUYEQMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6
logP	-7.4149
PSA	246.6
MR	105.563
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.72498
PM7_Total_Energy_ev	-6811.29904
PM7_Electronic_Energy_ev	-62199.55417
PM7_Dipole_Debye	12.24149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.582
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	439.32
PM7_COSMO_Volue_cubic_ang	538.59
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	12.582
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-8.037
PM7_Electronigativity_ev	8.037
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	7.105981188118812
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/p+1/fC19H34NO13/h20H/q+1
InChI_3D	1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/p+1/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:17,1,18,19,13,2,3,14,5,4,6,8,7,9,12,11,10,15,16,20,31,32,23,24,26,25,27,29,28,30,21,22,33/F:m/rA:67cCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;s9;s8;s9;s5;s10;s12;s11;s13;s2;s14;s3s5;s13s16;s14s15;s4;s6;s7;s8;s9;s11;s12;s15;s18;s19;s10s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s20;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-6.1728,-1.4153,0;.8886,7.6743,0;1.2132,2.441,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-6.1721,-.9153,0;.3963,7.7621,0;-.9927,-1.3182,0;
Duplicates	DB02889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p7.sdf