CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15080_p0 (12223)

Formula C₁₉H₃₈N₄O₁₀

MW 482.53

InChIKey KJBRSTPUILEBDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 16

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.03

logP -3.0741

PSA 262.38

MR 109.245

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.00669

PM7_Total_Energy_ev -6544.63275

PM7_Electronic_Energy_ev -66840.43922

PM7_Dipole_Debye 6.51472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev 1.049

PM7_COSMO_Area_square_ang 411.35

PM7_COSMO_Volue_cubic_ang 567.02

PM7_Electron_Affinity_ev -1.049

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 1.6911226643270416

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-5-[(1~{R})-1-aminoethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]-2-[(1~{R})-1-hydroxyethyl]tetrahydropyran-3,4-diol

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)C(C)O)O)O)N)OC3C(C(C(O3)C(C)N)O)O)O)N

Canonical_SMILES N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@H](N)C)O

InChI 1/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3

InChI_3D 1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1

AuxInfo 1/0/N:16,17,1,18,19,2,3,4,5,7,9,10,11,12,13,6,8,14,15,23,20,21,22,31,26,27,28,29,30,24,25,32,33/rA:71cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s10;s9;s4;s11;;;s12s16;s13s17;s2;s3;s4;s18;s12s15;s13s14;s5;s7;s9;s10;s11;s19;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;-1.537,5.7919,0;-2.5217,5.6092,0;-1.062,4.912,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.205,6.4687,0;1.8182,4.0831,0;.3806,5.9026,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;-.1854,6.727,0;-1.7479,4.1838,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;1.8525,.6702,0;-2.0329,7.4702,0;-4.271,5.6574,0;2.4108,2.7991,0;-1.852,1.3271,0;-2.9892,3.6741,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;-1.0747,5.9825,0;-2.5606,6.1077,0;-.7366,4.5323,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.1406,4.7339,0;.922,6.8809,0;1.488,6.0565,0;1.6172,6.7517,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;.6637,5.4904,0;1.0033,3.3177,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-.6839,6.6879,0;.03,7.1782,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.1735,.2869,0;-1.6885,7.8326,0;-4.509,6.0972,0;2.4957,2.3063,0;

Duplicates DB15080_p0;DB16951_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.sdf

Formula	C₁₉H₃₈N₄O₁₀
MW	482.53
InChIKey	KJBRSTPUILEBDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	16
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.03
logP	-3.0741
PSA	262.38
MR	109.245
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.00669
PM7_Total_Energy_ev	-6544.63275
PM7_Electronic_Energy_ev	-66840.43922
PM7_Dipole_Debye	6.51472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	1.049
PM7_COSMO_Area_square_ang	411.35
PM7_COSMO_Volue_cubic_ang	567.02
PM7_Electron_Affinity_ev	-1.049
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	1.6911226643270416
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-5-[(1~{R})-1-aminoethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]-2-[(1~{R})-1-hydroxyethyl]tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)C(C)O)O)O)N)OC3C(C(C(O3)C(C)N)O)O)O)N
Canonical_SMILES	N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@H](N)C)O
InChI	1/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3
InChI_3D	1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1
AuxInfo	1/0/N:16,17,1,18,19,2,3,4,5,7,9,10,11,12,13,6,8,14,15,23,20,21,22,31,26,27,28,29,30,24,25,32,33/rA:71cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s10;s9;s4;s11;;;s12s16;s13s17;s2;s3;s4;s18;s12s15;s13s14;s5;s7;s9;s10;s11;s19;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;-1.537,5.7919,0;-2.5217,5.6092,0;-1.062,4.912,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.205,6.4687,0;1.8182,4.0831,0;.3806,5.9026,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;-.1854,6.727,0;-1.7479,4.1838,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;1.8525,.6702,0;-2.0329,7.4702,0;-4.271,5.6574,0;2.4108,2.7991,0;-1.852,1.3271,0;-2.9892,3.6741,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;-1.0747,5.9825,0;-2.5606,6.1077,0;-.7366,4.5323,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.1406,4.7339,0;.922,6.8809,0;1.488,6.0565,0;1.6172,6.7517,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;.6637,5.4904,0;1.0033,3.3177,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-.6839,6.6879,0;.03,7.1782,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.1735,.2869,0;-1.6885,7.8326,0;-4.509,6.0972,0;2.4957,2.3063,0;
Duplicates	DB15080_p0;DB16951_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p0.sdf