CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03615_p0 (3896)

Formula C₁₇H₃₄N₄O₁₀

MW 454.48

InChIKey NSKGQURZWSPSBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 14

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 -6.09

logP -3.8511

PSA 262.38

MR 99.6314

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.45888

PM7_Total_Energy_ev -6244.27565

PM7_Electronic_Energy_ev -60083.57079

PM7_Dipole_Debye 4.14886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 397.66

PM7_COSMO_Volue_cubic_ang 529.72

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 1.7587030115939297

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

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)[C@@H](N)C[C@H]([C@@H]1O)N

InChI 1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2

InChI_3D 1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

AuxInfo 1/0/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,21,18,19,20,29,24,26,27,25,28,22,23,30,31/rA:65cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;s16;s12s14;s13s15;s5;s7;s9;s10;s11;s17;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/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;.8675,1.5027,0;-1.062,4.912,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.2132,2.441,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.0329,7.4702,0;-4.271,5.6574,0;1.205,6.4687,0;-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;1.3597,1.4149,0;-.7366,4.5323,0;-1.0404,1.9719,0;-3.1406,4.7339,0;1.6824,2.2682,0;.744,2.6139,0;.0976,6.3148,0;.6637,5.4904,0;-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;2.0517,3.4643,0;1.239,3.7637,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.9122,.4164,0;-1.6885,7.8326,0;-4.509,6.0972,0;1.166,6.9672,0;

Duplicates DB03615_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.sdf

Formula	C₁₇H₃₄N₄O₁₀
MW	454.48
InChIKey	NSKGQURZWSPSBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	14
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	-6.09
logP	-3.8511
PSA	262.38
MR	99.6314
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.45888
PM7_Total_Energy_ev	-6244.27565
PM7_Electronic_Energy_ev	-60083.57079
PM7_Dipole_Debye	4.14886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	397.66
PM7_COSMO_Volue_cubic_ang	529.72
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	1.7587030115939297
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)[C@@H](N)C[C@H]([C@@H]1O)N
InChI	1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2
InChI_3D	1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
AuxInfo	1/0/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,21,18,19,20,29,24,26,27,25,28,22,23,30,31/rA:65cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;s16;s12s14;s13s15;s5;s7;s9;s10;s11;s17;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/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;.8675,1.5027,0;-1.062,4.912,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.2132,2.441,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.0329,7.4702,0;-4.271,5.6574,0;1.205,6.4687,0;-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;1.3597,1.4149,0;-.7366,4.5323,0;-1.0404,1.9719,0;-3.1406,4.7339,0;1.6824,2.2682,0;.744,2.6139,0;.0976,6.3148,0;.6637,5.4904,0;-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;2.0517,3.4643,0;1.239,3.7637,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.9122,.4164,0;-1.6885,7.8326,0;-4.509,6.0972,0;1.166,6.9672,0;
Duplicates	DB03615_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p0.sdf