CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190279_p0 (104374)

Formula C₂₃H₄₂N₄O₁₅

MW 614.6

InChIKey CRRIWJLXIQKIRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 12

HB_Acceptor 9

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.01

logP -5.8203

PSA 338.37

MR 131.053

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -615.88554

PM7_Total_Energy_ev -8565.25749

PM7_Electronic_Energy_ev -94590.69228

PM7_Dipole_Debye 6.11847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 494.92

PM7_COSMO_Volue_cubic_ang 701.82

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 2.4699100378787877

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

SMILES C(=O)C1C(C(C(C(O1)OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)N)O)O)N)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N

InChI 1/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2

InChI_3D 1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:2,22,1,23,4,5,17,3,18,7,6,9,14,8,12,11,16,10,15,13,20,19,21,24,25,27,26,38,28,39,33,36,32,35,34,37,30,29,31,40,42,41/rA:84cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6s8;s7;s9s10;s12;;s15;s14;s15;s6;s7;s16;s17;s18;s4;s5;s6;s7;d1;s3s19;s17s20;s18s21;s8;s9;s11;s12;s14;s16;s22;s23;s10s20;s13s21;s15s19;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:1.2132,2.441,0;-8.6489,5.1668,0;.8675,1.5027,0;-7.6541,5.0649,0;-9.2392,4.3595,0;-.8675,.4975,0;-9.5998,.0599,0;.8675,.4975,0;-7.2454,4.1466,0;-8.8306,3.4412,0;;-10.1902,-.7473,0;-7.8316,3.33,0;-9.7917,-1.6645,0;-4.3131,.8882,0;-4.3858,1.887,0;-8.7927,-1.7756,0;-5.2402,.5134,0;-.8675,1.5027,0;-8.6008,-.0513,0;-5.3577,2.1289,0;-7.2275,-2.5585,0;-4.4151,-1.0299,0;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;2.1987,2.6108,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;2.5912,.7997,0;-5.7963,5.1277,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;-9.682,-3.411,0;-4.1444,3.6203,0;-6.3332,-3.0059,0;-3.9437,-1.9118,0;-8.7157,1.6949,0;-6.2573,2.5657,0;-2.5903,1.1954,0;.8933,2.8253,0;-9.0981,5.3865,0;-8.5115,5.6475,0;1.3597,1.4149,0;-7.169,5.1863,0;-9.5858,4.72,0;-1.36,.5838,0;-9.4596,.5398,0;1.0376,.0273,0;-6.8967,3.7882,0;-9.316,3.3213,0;-.321,-.3833,0;-10.5357,-.3858,0;-7.9704,2.8497,0;-10.2778,-1.7815,0;-4.1748,.4077,0;-3.8861,1.8706,0;-8.9344,-2.2551,0;-5.6535,.232,0;-1.0404,1.9719,0;-8.1154,.0686,0;-5.1873,2.5989,0;-7.0039,-2.1113,0;-7.4512,-3.0057,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-8.229,7.0289,0;-7.3652,7.0908,0;-10.0346,3.3025,0;-10.5181,4.021,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-11.5852,.5557,0;-11.2023,1.3325,0;2.9122,.4164,0;-5.3466,4.9093,0;.9521,-1.8113,0;-12.0957,-1.4933,0;-10.0984,-3.6877,0;-3.681,3.8082,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;

Duplicates ChEBI190279_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.sdf

Formula	C₂₃H₄₂N₄O₁₅
MW	614.6
InChIKey	CRRIWJLXIQKIRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	12
HB_Acceptor	9
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.01
logP	-5.8203
PSA	338.37
MR	131.053
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-615.88554
PM7_Total_Energy_ev	-8565.25749
PM7_Electronic_Energy_ev	-94590.69228
PM7_Dipole_Debye	6.11847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	494.92
PM7_COSMO_Volue_cubic_ang	701.82
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	2.4699100378787877
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carbaldehyde
SMILES	C(=O)C1C(C(C(C(O1)OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)N)O)O)N)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
InChI	1/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2
InChI_3D	1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:2,22,1,23,4,5,17,3,18,7,6,9,14,8,12,11,16,10,15,13,20,19,21,24,25,27,26,38,28,39,33,36,32,35,34,37,30,29,31,40,42,41/rA:84cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6s8;s7;s9s10;s12;;s15;s14;s15;s6;s7;s16;s17;s18;s4;s5;s6;s7;d1;s3s19;s17s20;s18s21;s8;s9;s11;s12;s14;s16;s22;s23;s10s20;s13s21;s15s19;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:1.2132,2.441,0;-8.6489,5.1668,0;.8675,1.5027,0;-7.6541,5.0649,0;-9.2392,4.3595,0;-.8675,.4975,0;-9.5998,.0599,0;.8675,.4975,0;-7.2454,4.1466,0;-8.8306,3.4412,0;;-10.1902,-.7473,0;-7.8316,3.33,0;-9.7917,-1.6645,0;-4.3131,.8882,0;-4.3858,1.887,0;-8.7927,-1.7756,0;-5.2402,.5134,0;-.8675,1.5027,0;-8.6008,-.0513,0;-5.3577,2.1289,0;-7.2275,-2.5585,0;-4.4151,-1.0299,0;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;2.1987,2.6108,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;2.5912,.7997,0;-5.7963,5.1277,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;-9.682,-3.411,0;-4.1444,3.6203,0;-6.3332,-3.0059,0;-3.9437,-1.9118,0;-8.7157,1.6949,0;-6.2573,2.5657,0;-2.5903,1.1954,0;.8933,2.8253,0;-9.0981,5.3865,0;-8.5115,5.6475,0;1.3597,1.4149,0;-7.169,5.1863,0;-9.5858,4.72,0;-1.36,.5838,0;-9.4596,.5398,0;1.0376,.0273,0;-6.8967,3.7882,0;-9.316,3.3213,0;-.321,-.3833,0;-10.5357,-.3858,0;-7.9704,2.8497,0;-10.2778,-1.7815,0;-4.1748,.4077,0;-3.8861,1.8706,0;-8.9344,-2.2551,0;-5.6535,.232,0;-1.0404,1.9719,0;-8.1154,.0686,0;-5.1873,2.5989,0;-7.0039,-2.1113,0;-7.4512,-3.0057,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-8.229,7.0289,0;-7.3652,7.0908,0;-10.0346,3.3025,0;-10.5181,4.021,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-11.5852,.5557,0;-11.2023,1.3325,0;2.9122,.4164,0;-5.3466,4.9093,0;.9521,-1.8113,0;-12.0957,-1.4933,0;-10.0984,-3.6877,0;-3.681,3.8082,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;
Duplicates	ChEBI190279_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p0.sdf