CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12604_p7 (10375)

Formula C₁₉H₄₂N₅O₇

MW 452.57

InChIKey URWAJWIAIPFPJE-FBVOYORQNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.1

logP -7.7449

PSA 224.78

MR 114.414

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 919.42901

PM7_Total_Energy_ev -5845.1398

PM7_Electronic_Energy_ev -57638.7991

PM7_Dipole_Debye 21.792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.336

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 451.77

PM7_COSMO_Volue_cubic_ang 557.1

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev -9.207

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.0269794721407624

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-bis(azaniumyl)-3-[[(2~{S},3~{R})-3-azaniumyl-6-(azaniumylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium

SMILES C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C[NH3+]

Canonical_SMILES [NH3+]CC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+]

InChI 1/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/fC19H42N5O7/h20-24H/q+5

InChI_3D 1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1

AuxInfo 1/1/N:17,18,1,3,4,19,5,2,6,7,8,13,12,10,11,9,14,15,16,23,20,21,22,24,28,27,29,26,25,30,31/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;s2;s6;s7;s8;s19;s9s18;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.5533,4.0728,0;.098,9.2171,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.833,9.1967,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8241,8.1967,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.9744,9.7094,0;-.1333,11.0643,0;2.8065,11.7687,0;-1.735,2.0001,0;1.8525,.6702,0;3.8053,2.2304,0;4.1719,6.7131,0;-2.6025,2.4976,0;2.4525,10.8334,0;0,2.0104,0;.0802,8.2122,0;3.5504,8.4836,0;.0936,4.7912,0;1.6276,10.4666,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;-.3957,9.1381,0;-.0665,9.6893,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;2.3244,9.1046,0;1.326,4.1709,0;3.019,5.961,0;1.99,7.7251,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.5204,10.7478,0;.2538,11.3807,0;-.4497,11.4514,0;3.2741,11.5917,0;2.3389,11.9457,0;2.9835,12.2363,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.7661,1.1627,0;1.9388,.1777,0;3.421,1.9105,0;4.1896,2.5503,0;3.7033,6.8874,0;4.6406,6.5389,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.9201,10.6564,0;3.868,8.0974,0;-.2263,5.1755,0;1.4631,10.9387,0;2.345,.7565,0;4.1252,1.8461,0;4.3462,7.1818,0;-3.0362,2.7463,0;1.9849,11.0104,0;

Duplicates DB12604_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.sdf

Formula	C₁₉H₄₂N₅O₇
MW	452.57
InChIKey	URWAJWIAIPFPJE-FBVOYORQNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.1
logP	-7.7449
PSA	224.78
MR	114.414
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	919.42901
PM7_Total_Energy_ev	-5845.1398
PM7_Electronic_Energy_ev	-57638.7991
PM7_Dipole_Debye	21.792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.336
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	451.77
PM7_COSMO_Volue_cubic_ang	557.1
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	-9.207
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.0269794721407624
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-bis(azaniumyl)-3-[[(2~{S},3~{R})-3-azaniumyl-6-(azaniumylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium
SMILES	C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+]
InChI	1/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/fC19H42N5O7/h20-24H/q+5
InChI_3D	1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
AuxInfo	1/1/N:17,18,1,3,4,19,5,2,6,7,8,13,12,10,11,9,14,15,16,23,20,21,22,24,28,27,29,26,25,30,31/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;s2;s6;s7;s8;s19;s9s18;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.5533,4.0728,0;.098,9.2171,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.833,9.1967,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8241,8.1967,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.9744,9.7094,0;-.1333,11.0643,0;2.8065,11.7687,0;-1.735,2.0001,0;1.8525,.6702,0;3.8053,2.2304,0;4.1719,6.7131,0;-2.6025,2.4976,0;2.4525,10.8334,0;0,2.0104,0;.0802,8.2122,0;3.5504,8.4836,0;.0936,4.7912,0;1.6276,10.4666,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;-.3957,9.1381,0;-.0665,9.6893,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;2.3244,9.1046,0;1.326,4.1709,0;3.019,5.961,0;1.99,7.7251,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.5204,10.7478,0;.2538,11.3807,0;-.4497,11.4514,0;3.2741,11.5917,0;2.3389,11.9457,0;2.9835,12.2363,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.7661,1.1627,0;1.9388,.1777,0;3.421,1.9105,0;4.1896,2.5503,0;3.7033,6.8874,0;4.6406,6.5389,0;-2.3538,2.9313,0;-2.8512,2.0638,0;2.9201,10.6564,0;3.868,8.0974,0;-.2263,5.1755,0;1.4631,10.9387,0;2.345,.7565,0;4.1252,1.8461,0;4.3462,7.1818,0;-3.0362,2.7463,0;1.9849,11.0104,0;
Duplicates	DB12604_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12604_p7.sdf