CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190267_p7 (104357)

Formula C₁₉H₄₀N₄O₁₀

MW 484.55

InChIKey JOPRNRFTSWVXKB-IQWPLUGTNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.5

logP -8.9715

PSA 254.67

MR 113.447

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 462.08532

PM7_Total_Energy_ev -6532.23087

PM7_Electronic_Energy_ev -64210.44794

PM7_Dipole_Debye 12.69605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.229

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 450.8

PM7_COSMO_Volue_cubic_ang 565.5

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev -9.407

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 2.2591793345381097

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},4~{R},5~{S},6~{S})-3-azaniumyl-6-formyl-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium

SMILES C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])O)O

Canonical_SMILES O=C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@]([C@@H]([C@H]2O)[NH2+]C)(C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C19H36N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h4,6-18,23,25-29H,3,5,20-22H2,1-2H3/p+4/fC19H40N4O10/h20-23H/q+4

InChI_3D 1S/C19H36N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h4,6-18,23,25-29H,3,5,20-22H2,1-2H3/p+4/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

AuxInfo 1/1/N:18,19,2,1,3,5,6,4,7,9,12,14,13,10,11,8,15,16,17,20,21,22,23,24,27,28,30,29,31,25,26,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;;;s4;s5;s6;s7s9;s8;s10s11;s7;s13;s3s8;s17;;s5;s6;s7;s8s19;d1;s3s16;s4s15;s9;s12;s13;s14;s17;s10s15;s11s16;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s20;s21;s22;s23;/rC:-8.5827,6.5024,0;-5.3099,1.0095,0;.8675,1.5027,0;-7.5983,6.678,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-6.7307,7.1858,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-4.1334,6.0057,0;.642,-.7667,0;-9.227,7.2672,0;0,2.0104,0;-7.5983,5.6729,0;-7.8622,8.5208,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;1.4629,-1.1481,0;-5.5865,3.8489,0;-1.852,1.3271,0;-8.7528,6.0323,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7711,7.1472,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-6.4108,7.5701,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-6.949,1.2004,0;-7.1303,2.1839,0;-2.9294,-.4996,0;-3.6923,-1.1462,0;-4.2241,6.4974,0;-4.0427,5.514,0;1.0254,-.4456,0;-7.6935,8.9915,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;1.9551,-1.2359,0;-7.5314,1.6015,0;-2.9876,-1.2043,0;-3.6417,6.0964,0;.9631,-1.15,0;

Duplicates ChEBI190267_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.sdf

Formula	C₁₉H₄₀N₄O₁₀
MW	484.55
InChIKey	JOPRNRFTSWVXKB-IQWPLUGTNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.5
logP	-8.9715
PSA	254.67
MR	113.447
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	462.08532
PM7_Total_Energy_ev	-6532.23087
PM7_Electronic_Energy_ev	-64210.44794
PM7_Dipole_Debye	12.69605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.229
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	450.8
PM7_COSMO_Volue_cubic_ang	565.5
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	-9.407
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	2.2591793345381097
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},4~{R},5~{S},6~{S})-3-azaniumyl-6-formyl-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium
SMILES	C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])O)O
Canonical_SMILES	O=C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@]([C@@H]([C@H]2O)[NH2+]C)(C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C19H36N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h4,6-18,23,25-29H,3,5,20-22H2,1-2H3/p+4/fC19H40N4O10/h20-23H/q+4
InChI_3D	1S/C19H36N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h4,6-18,23,25-29H,3,5,20-22H2,1-2H3/p+4/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
AuxInfo	1/1/N:18,19,2,1,3,5,6,4,7,9,12,14,13,10,11,8,15,16,17,20,21,22,23,24,27,28,30,29,31,25,26,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;;;s4;s5;s6;s7s9;s8;s10s11;s7;s13;s3s8;s17;;s5;s6;s7;s8s19;d1;s3s16;s4s15;s9;s12;s13;s14;s17;s10s15;s11s16;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s20;s21;s22;s23;/rC:-8.5827,6.5024,0;-5.3099,1.0095,0;.8675,1.5027,0;-7.5983,6.678,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-6.7307,7.1858,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-4.1334,6.0057,0;.642,-.7667,0;-9.227,7.2672,0;0,2.0104,0;-7.5983,5.6729,0;-7.8622,8.5208,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;1.4629,-1.1481,0;-5.5865,3.8489,0;-1.852,1.3271,0;-8.7528,6.0323,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7711,7.1472,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-6.4108,7.5701,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-6.949,1.2004,0;-7.1303,2.1839,0;-2.9294,-.4996,0;-3.6923,-1.1462,0;-4.2241,6.4974,0;-4.0427,5.514,0;1.0254,-.4456,0;-7.6935,8.9915,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;1.9551,-1.2359,0;-7.5314,1.6015,0;-2.9876,-1.2043,0;-3.6417,6.0964,0;.9631,-1.15,0;
Duplicates	ChEBI190267_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190267_p7.sdf