CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02675_p0 (2951)

Formula C₂₀H₂₉NO₁₃

MW 491.45

InChIKey PHPOPZGUOBMSPZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

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 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.9

logP -3.5258

PSA 241.85

MR 107.223

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.83187

PM7_Total_Energy_ev -6872.53809

PM7_Electronic_Energy_ev -61025.66781

PM7_Dipole_Debye 6.29829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 451.14

PM7_COSMO_Volue_cubic_ang 543.96

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.50283138013736

OPENEYE_Name (2~{S})-2-amino-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]acetic acid

SMILES c1cc(ccc1C(C(=O)O)N)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)N)[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/h29H

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)/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:1,2,3,4,18,19,5,6,14,15,20,10,11,8,9,12,13,7,16,17,21,31,32,28,29,26,27,30,25,22,33,23,24,34/E:(1,2)(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.5857,7.1484,0;-2.9158,6.0344,0;-.9403,6.3777,0;-2.2705,5.2638,0;-2.5702,6.9728,0;-1.2794,5.4315,0;-4.3358,9.0811,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-2.5903,1.1954,0;1.7486,7.61,0;-3.6938,8.3145,0;-4.4604,7.6724,0;-3.9929,10.0205,0;0,2.0104,0;.4844,5.2067,0;-5.3208,8.9084,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-3.5748,1.0198,0;2.0971,8.5473,0;-.1558,4.0898,0;1.2132,2.441,0;-1.4149,7.6183,0;-3.4085,5.9488,0;-.4481,6.4655,0;-2.4433,4.7946,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;.708,6.2235,0;1.3597,1.4149,0;.8277,3.7625,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.2173,7.4358,0;1.28,7.7842,0;-3.3104,8.6355,0;-4.3741,7.1799,0;-4.9301,7.8439,0;-5.6418,9.2918,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-3.7449,.5497,0;2.5901,8.6308,0;

Duplicates DB02675_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.sdf

Formula	C₂₀H₂₉NO₁₃
MW	491.45
InChIKey	PHPOPZGUOBMSPZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
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	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.9
logP	-3.5258
PSA	241.85
MR	107.223
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.83187
PM7_Total_Energy_ev	-6872.53809
PM7_Electronic_Energy_ev	-61025.66781
PM7_Dipole_Debye	6.29829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	451.14
PM7_COSMO_Volue_cubic_ang	543.96
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.50283138013736
OPENEYE_Name	(2~{S})-2-amino-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]acetic acid
SMILES	c1cc(ccc1C(C(=O)O)N)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)N)[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/h29H
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)/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:1,2,3,4,18,19,5,6,14,15,20,10,11,8,9,12,13,7,16,17,21,31,32,28,29,26,27,30,25,22,33,23,24,34/E:(1,2)(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.5857,7.1484,0;-2.9158,6.0344,0;-.9403,6.3777,0;-2.2705,5.2638,0;-2.5702,6.9728,0;-1.2794,5.4315,0;-4.3358,9.0811,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-2.5903,1.1954,0;1.7486,7.61,0;-3.6938,8.3145,0;-4.4604,7.6724,0;-3.9929,10.0205,0;0,2.0104,0;.4844,5.2067,0;-5.3208,8.9084,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-3.5748,1.0198,0;2.0971,8.5473,0;-.1558,4.0898,0;1.2132,2.441,0;-1.4149,7.6183,0;-3.4085,5.9488,0;-.4481,6.4655,0;-2.4433,4.7946,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;.708,6.2235,0;1.3597,1.4149,0;.8277,3.7625,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.2173,7.4358,0;1.28,7.7842,0;-3.3104,8.6355,0;-4.3741,7.1799,0;-4.9301,7.8439,0;-5.6418,9.2918,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-3.7449,.5497,0;2.5901,8.6308,0;
Duplicates	DB02675_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02675_p0.sdf