CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16823_p0 (5929)

Formula C₁₈H₃₇N₄O₁₄P

MW 564.48

InChIKey BYGWYFIZOSNIDM-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 12

HB_Acceptor 9

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -6.86

logP -4.3732

PSA 338.95

MR 116.51

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.42986

PM7_Total_Energy_ev -7767.8952

PM7_Electronic_Energy_ev -79124.32031

PM7_Dipole_Debye 5.28429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 454.46

PM7_COSMO_Volue_cubic_ang 610.15

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.2422275441652153

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

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

Canonical_SMILES NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)O

InChI 1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,23,32,33,25,24,34,35,36,37/E:(29,30,31)/F:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,32,33,23,25,24,34,35,36,37/E:(29,30)/rA:74cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;;s13s15;s14s16;s7;s8;s9;s11;s12;s18;;;s5s15;s6s16;s10;d23s32s33s36;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;.3061,7.9292,0;1.1736,8.4266,0;.2973,6.9292,0;-.8675,1.5027,0;2.0412,7.9189,0;.8675,1.5027,0;1.1648,6.4214,0;3.0256,7.7433,0;-1.4725,3.1448,0;3.546,1.5266,0;3.9126,6.0094,0;1.1236,-1.3417,0;4.0101,7.5677,0;-3.3913,7.3034,0;0,2.0104,0;2.0412,6.9137,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.1657,4.0874,0;.0541,9.7716,0;-.0512,5.9919,0;-1.8182,4.0831,0;-2.5722,8.4562,0;-2.2385,6.4843,0;1.2132,2.441,0;1.8001,5.6491,0;-1.4194,7.6371,0;-2.4053,7.4702,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;.1374,8.3999,0;1.4969,8.808,0;-.1944,7.0199,0;-1.3597,1.4149,0;2.214,8.388,0;1.3597,1.4149,0;.8404,6.041,0;3.1134,8.2355,0;2.9379,7.251,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.6161,-1.2553,0;.9521,-1.8113,0;4.1802,7.0975,0;4.3323,7.9501,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4856,4.4717,0;.227,10.2408,0;.2676,5.6066,0;-2.311,4.168,0;-3.0409,8.6305,0;-1.7698,6.31,0;

Duplicates ChEBI16823_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.sdf

Formula	C₁₈H₃₇N₄O₁₄P
MW	564.48
InChIKey	BYGWYFIZOSNIDM-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	12
HB_Acceptor	9
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-6.86
logP	-4.3732
PSA	338.95
MR	116.51
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.42986
PM7_Total_Energy_ev	-7767.8952
PM7_Electronic_Energy_ev	-79124.32031
PM7_Dipole_Debye	5.28429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	454.46
PM7_COSMO_Volue_cubic_ang	610.15
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.2422275441652153
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-tetrahydropyran-4-yl] dihydrogen phosphate
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)OP(=O)(O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
Canonical_SMILES	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)O
InChI	1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,23,32,33,25,24,34,35,36,37/E:(29,30,31)/F:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,32,33,23,25,24,34,35,36,37/E:(29,30)/rA:74cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;;s13s15;s14s16;s7;s8;s9;s11;s12;s18;;;s5s15;s6s16;s10;d23s32s33s36;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;.3061,7.9292,0;1.1736,8.4266,0;.2973,6.9292,0;-.8675,1.5027,0;2.0412,7.9189,0;.8675,1.5027,0;1.1648,6.4214,0;3.0256,7.7433,0;-1.4725,3.1448,0;3.546,1.5266,0;3.9126,6.0094,0;1.1236,-1.3417,0;4.0101,7.5677,0;-3.3913,7.3034,0;0,2.0104,0;2.0412,6.9137,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.1657,4.0874,0;.0541,9.7716,0;-.0512,5.9919,0;-1.8182,4.0831,0;-2.5722,8.4562,0;-2.2385,6.4843,0;1.2132,2.441,0;1.8001,5.6491,0;-1.4194,7.6371,0;-2.4053,7.4702,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;.1374,8.3999,0;1.4969,8.808,0;-.1944,7.0199,0;-1.3597,1.4149,0;2.214,8.388,0;1.3597,1.4149,0;.8404,6.041,0;3.1134,8.2355,0;2.9379,7.251,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.6161,-1.2553,0;.9521,-1.8113,0;4.1802,7.0975,0;4.3323,7.9501,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4856,4.4717,0;.227,10.2408,0;.2676,5.6066,0;-2.311,4.168,0;-3.0409,8.6305,0;-1.7698,6.31,0;
Duplicates	ChEBI16823_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p0.sdf