CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03235_p0_t1 (3509)

Formula C₂₃H₃₉N₅O₉

MW 529.59

InChIKey UEIGEWJJVQHIAX-YWNKCSJTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.59

logP -1.8529

PSA 209.62

MR 142.104

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.17841

PM7_Total_Energy_ev -6922.04158

PM7_Electronic_Energy_ev -68789.28994

PM7_Dipole_Debye 43.02564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.915

PM7_LUMO_Energy_ev -6.028

PM7_COSMO_Area_square_ang 503.73

PM7_COSMO_Volue_cubic_ang 631.18

PM7_Electron_Affinity_ev 6.028

PM7_Ionization_Energy_ev 13.915

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -9.9715

PM7_Electronigativity_ev 9.9715

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 12.606924337517434

OPENEYE_Name 3-[4-[3-[[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-4-ium-1-yl]propylammonium

SMILES c1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCC[NH+]3CCN(CC3)CCC[NH3+]

Canonical_SMILES [NH3+]CCCN1CC[NH+](CC1)CCCNC(=O)c1cc(O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1)N(=O)=O

InChI 1/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/p+2/fC23H39N5O9/h24-25,27H/q+2

InChI_3D 1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/p+2/t18-,19+,20+,21-,23+/m1/s1

AuxInfo 1/1/N:18,19,23,21,20,22,8,9,10,11,1,2,3,17,4,5,6,15,13,12,14,7,16,28,25,24,27,26,36,34,33,35,29,30,31,37,32/E:(7,8)(9,10)(34,35)/F:m/E:m/CRV:28.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8;s9;;s12;s12;s13;s14;s15;;;s18;s19;s19;s18;s8s9s20;s7s21;s5;s10s11s22;s23;d7;d26;d26;s15s16;s12;s13;s14;s17;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;s28;s28;s33;s34;s35;s36;/rC:-3.4827,6.6756,0;-4.8114,5.5597,0;-5.1135,7.2682,0;-3.8216,5.7347,0;-4.1237,7.4432,0;-5.4624,6.3255,0;-3.1773,4.9699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6496,3.705,0;-8.5193,4.1987,0;-6.7843,4.2064,0;-8.5237,5.2039,0;-6.7887,5.2115,0;-9.1359,6.8433,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.2601,2.851,0;.8674,-3.4976,0;.8674,-.4976,0;-2.1928,5.1454,0;-3.7807,8.3825,0;.8674,1.5126,0;.8674,-4.4976,0;-3.5175,4.0295,0;-4.4228,9.1492,0;-2.7958,8.5552,0;-7.6584,5.7154,0;-6.5201,2.3683,0;-9.1074,2.5505,0;-5.8001,4.3834,0;-9.4858,7.7801,0;-6.4471,6.1514,0;-2.9904,6.7626,0;-4.9808,5.0892,0;-5.434,7.652,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-7.9689,3.3203,0;-9.0121,4.2829,0;-6.6121,3.7369,0;-9.0155,5.1139,0;-6.2961,5.1259,0;-9.6043,6.6684,0;-8.6675,7.0182,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-3.4976,0;1.3674,-3.4976,0;-2.0227,5.6156,0;1.1895,1.895,0;.3674,-4.4976,0;1.3674,-4.4976,0;.8674,-4.9976,0;-6.6895,1.8979,0;-9.5992,2.4605,0;-5.4774,4.0015,0;-9.9789,7.8628,0;

Duplicates DB03235_p0_t1;DB03235_p7_t0;DB03235_p7_t1;DB04073_p0_t1;DB04073_p7_t0;DB04073_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.sdf

Formula	C₂₃H₃₉N₅O₉
MW	529.59
InChIKey	UEIGEWJJVQHIAX-YWNKCSJTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.59
logP	-1.8529
PSA	209.62
MR	142.104
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.17841
PM7_Total_Energy_ev	-6922.04158
PM7_Electronic_Energy_ev	-68789.28994
PM7_Dipole_Debye	43.02564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.915
PM7_LUMO_Energy_ev	-6.028
PM7_COSMO_Area_square_ang	503.73
PM7_COSMO_Volue_cubic_ang	631.18
PM7_Electron_Affinity_ev	6.028
PM7_Ionization_Energy_ev	13.915
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-9.9715
PM7_Electronigativity_ev	9.9715
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	12.606924337517434
OPENEYE_Name	3-[4-[3-[[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-4-ium-1-yl]propylammonium
SMILES	c1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCC[NH+]3CCN(CC3)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCN1CC[NH+](CC1)CCCNC(=O)c1cc(O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1)N(=O)=O
InChI	1/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/p+2/fC23H39N5O9/h24-25,27H/q+2
InChI_3D	1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/p+2/t18-,19+,20+,21-,23+/m1/s1
AuxInfo	1/1/N:18,19,23,21,20,22,8,9,10,11,1,2,3,17,4,5,6,15,13,12,14,7,16,28,25,24,27,26,36,34,33,35,29,30,31,37,32/E:(7,8)(9,10)(34,35)/F:m/E:m/CRV:28.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s8;s9;;s12;s12;s13;s14;s15;;;s18;s19;s19;s18;s8s9s20;s7s21;s5;s10s11s22;s23;d7;d26;d26;s15s16;s12;s13;s14;s17;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;s28;s28;s33;s34;s35;s36;/rC:-3.4827,6.6756,0;-4.8114,5.5597,0;-5.1135,7.2682,0;-3.8216,5.7347,0;-4.1237,7.4432,0;-5.4624,6.3255,0;-3.1773,4.9699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6496,3.705,0;-8.5193,4.1987,0;-6.7843,4.2064,0;-8.5237,5.2039,0;-6.7887,5.2115,0;-9.1359,6.8433,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.2601,2.851,0;.8674,-3.4976,0;.8674,-.4976,0;-2.1928,5.1454,0;-3.7807,8.3825,0;.8674,1.5126,0;.8674,-4.4976,0;-3.5175,4.0295,0;-4.4228,9.1492,0;-2.7958,8.5552,0;-7.6584,5.7154,0;-6.5201,2.3683,0;-9.1074,2.5505,0;-5.8001,4.3834,0;-9.4858,7.7801,0;-6.4471,6.1514,0;-2.9904,6.7626,0;-4.9808,5.0892,0;-5.434,7.652,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-7.9689,3.3203,0;-9.0121,4.2829,0;-6.6121,3.7369,0;-9.0155,5.1139,0;-6.2961,5.1259,0;-9.6043,6.6684,0;-8.6675,7.0182,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-3.4976,0;1.3674,-3.4976,0;-2.0227,5.6156,0;1.1895,1.895,0;.3674,-4.4976,0;1.3674,-4.4976,0;.8674,-4.9976,0;-6.6895,1.8979,0;-9.5992,2.4605,0;-5.4774,4.0015,0;-9.9789,7.8628,0;
Duplicates	DB03235_p0_t1;DB03235_p7_t0;DB03235_p7_t1;DB04073_p0_t1;DB04073_p7_t0;DB04073_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03235_p0_t1.sdf