CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02675_p7 (2952)

Formula C₂₀H₂₉NO₁₃

MW 491.45

InChIKey PHPOPZGUOBMSPZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.19

logP -4.9429

PSA 243.47

MR 108.481

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.067

PM7_Total_Energy_ev -6871.56468

PM7_Electronic_Energy_ev -63990.63963

PM7_Dipole_Debye 8.79302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 410.87

PM7_COSMO_Volue_cubic_ang 533.49

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 3.27246060058704

OPENEYE_Name (2~{S})-2-azaniumyl-2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphenyl]acetate

SMILES c1cc(ccc1C(C(=O)[O-])[NH3+])OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)[C@@H](C(=O)O)[NH3+])[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/f/h21H

InChI_3D 1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/p+1/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,4,18,19,5,6,14,15,20,10,11,8,9,12,13,7,16,17,21,31,32,28,29,26,27,30,22,25,33,23,24,34/E:(1,2)(3,4)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s5s7;s20;d7;s14s16;s15s17;s7;s8;s9;s10;s11;s12;s18;s19;s6s17;s13s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;s21;/rC:6.3972,4.2072,0;6.6866,2.4966,0;5.406,4.0395,0;5.6955,2.3288,0;7.0324,3.4349,0;5.0502,3.0995,0;9.7439,3.8937,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;4.1594,6.7218,0;8.7579,3.7269,0;8.9247,2.7409,0;10.0924,4.8311,0;0,2.0104,0;3.5622,4.0728,0;10.3814,3.1233,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;6.5721,4.6756,0;7.0059,2.1118,0;5.0884,4.4257,0;5.5227,1.8597,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;8.6745,4.2199,0;8.4318,2.6575,0;9.4177,2.8243,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;-2.311,4.168,0;4.1813,8.0445,0;9.0082,2.2479,0;

Duplicates DB02675_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.sdf

Formula	C₂₀H₂₉NO₁₃
MW	491.45
InChIKey	PHPOPZGUOBMSPZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.19
logP	-4.9429
PSA	243.47
MR	108.481
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.067
PM7_Total_Energy_ev	-6871.56468
PM7_Electronic_Energy_ev	-63990.63963
PM7_Dipole_Debye	8.79302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	410.87
PM7_COSMO_Volue_cubic_ang	533.49
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	3.27246060058704
OPENEYE_Name	(2~{S})-2-azaniumyl-2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphenyl]acetate
SMILES	c1cc(ccc1C(C(=O)[O-])[NH3+])OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccc(cc2)[C@@H](C(=O)O)[NH3+])[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/f/h21H
InChI_3D	1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/p+1/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,4,18,19,5,6,14,15,20,10,11,8,9,12,13,7,16,17,21,31,32,28,29,26,27,30,22,25,33,23,24,34/E:(1,2)(3,4)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s5s7;s20;d7;s14s16;s15s17;s7;s8;s9;s10;s11;s12;s18;s19;s6s17;s13s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;s21;/rC:6.3972,4.2072,0;6.6866,2.4966,0;5.406,4.0395,0;5.6955,2.3288,0;7.0324,3.4349,0;5.0502,3.0995,0;9.7439,3.8937,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;4.1594,6.7218,0;8.7579,3.7269,0;8.9247,2.7409,0;10.0924,4.8311,0;0,2.0104,0;3.5622,4.0728,0;10.3814,3.1233,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;-1.8182,4.0831,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;6.5721,4.6756,0;7.0059,2.1118,0;5.0884,4.4257,0;5.5227,1.8597,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;8.6745,4.2199,0;8.4318,2.6575,0;9.4177,2.8243,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;-2.311,4.168,0;4.1813,8.0445,0;9.0082,2.2479,0;
Duplicates	DB02675_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p7.sdf