CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182971 (97860)

Formula C₁₄H₂₆NO₁₄P

MW 463.33

InChIKey IYFVVVDNQUABOU-QOZZANHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.55

logP -4.7455

PSA 254.74

MR 90.4836

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -665.76014

PM7_Total_Energy_ev -6569.24515

PM7_Electronic_Energy_ev -54850.4055

PM7_Dipole_Debye 1.7547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 399.66

PM7_COSMO_Volue_cubic_ang 481.59

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -5.406

PM7_Electronigativity_ev 5.406

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 3.1587587548638134

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{S})-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl] dihydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)O)O)CO)OP(=O)(O)O)O

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

InChI 1/C14H26NO14P/c1-4(18)15-7-8(19)12(29-30(23,24)25)6(3-17)27-14(7)28-11-5(2-16)26-13(22)10(21)9(11)20/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H2,23,24,25)/f/h15,23-24H

InChI_3D 1S/C14H26NO14P/c1-4(18)15-7-8(19)12(29-30(23,24)25)6(3-17)27-14(7)28-11-5(2-16)26-13(22)10(21)9(11)20/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H2,23,24,25)/t5-,6-,7+,8-,9-,10-,11-,12-,13-,14+/m1/s1

AuxInfo 1/1/N:12,13,14,1,8,9,2,3,4,7,5,6,11,10,15,24,25,16,20,21,22,23,17,26,27,18,19,28,29,30/E:(23,24,25)/F:12,13,14,1,8,9,2,3,4,7,5,6,11,10,15,24,25,16,20,21,22,23,26,27,17,18,19,28,29,30/E:(23,24)/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;;s8s11;s9s10;s3;s4;s7;s11;s13;s14;;;s5s10;s6;d17s26s27s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-4.3161,1.8882,0;-4.3131,.8882,0;.8675,.4975,0;-5.1807,2.3907,0;-5.1836,.3855,0;.8675,1.5027,0;-.8675,1.5027,0;-6.0512,1.8881,0;-1.1588,-2.8533,0;-6.3032,-.9595,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;4.5612,1.1451,0;-6.0571,.8829,0;0,2.0104,0;1.1236,-1.3417,0;-3.716,3.5321,0;-6.3043,3.7323,0;-7.0367,1.7182,0;-6.9429,-1.7281,0;1.8182,4.0831,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.5903,1.1954,0;2.5912,.7997,0;3.5762,.9724,0;-1.36,.5838,0;-.321,-.3833,0;-3.8236,1.8018,0;-4.1416,.4185,0;1.0376,.0273,0;-4.8586,2.7731,0;-4.8615,.0031,0;1.3597,1.4149,0;-1.0404,1.9719,0;-6.2213,2.3582,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.6875,-.6396,0;-5.9189,-1.2794,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-3.2235,3.6184,0;-6.1328,4.202,0;-7.2095,1.2491,0;-7.4357,-1.6432,0;1.4983,4.4674,0;3.7868,2.2784,0;3.3655,-.3336,0;

Duplicates ChEBI182971

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.sdf

Formula	C₁₄H₂₆NO₁₄P
MW	463.33
InChIKey	IYFVVVDNQUABOU-QOZZANHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.55
logP	-4.7455
PSA	254.74
MR	90.4836
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-665.76014
PM7_Total_Energy_ev	-6569.24515
PM7_Electronic_Energy_ev	-54850.4055
PM7_Dipole_Debye	1.7547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	399.66
PM7_COSMO_Volue_cubic_ang	481.59
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-5.406
PM7_Electronigativity_ev	5.406
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	3.1587587548638134
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl] dihydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)O)O)CO)OP(=O)(O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1OP(=O)(O)O)O)NC(=O)C
InChI	1/C14H26NO14P/c1-4(18)15-7-8(19)12(29-30(23,24)25)6(3-17)27-14(7)28-11-5(2-16)26-13(22)10(21)9(11)20/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H2,23,24,25)/f/h15,23-24H
InChI_3D	1S/C14H26NO14P/c1-4(18)15-7-8(19)12(29-30(23,24)25)6(3-17)27-14(7)28-11-5(2-16)26-13(22)10(21)9(11)20/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H2,23,24,25)/t5-,6-,7+,8-,9-,10-,11-,12-,13-,14+/m1/s1
AuxInfo	1/1/N:12,13,14,1,8,9,2,3,4,7,5,6,11,10,15,24,25,16,20,21,22,23,17,26,27,18,19,28,29,30/E:(23,24,25)/F:12,13,14,1,8,9,2,3,4,7,5,6,11,10,15,24,25,16,20,21,22,23,26,27,17,18,19,28,29,30/E:(23,24)/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;;s8s11;s9s10;s3;s4;s7;s11;s13;s14;;;s5s10;s6;d17s26s27s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-4.3161,1.8882,0;-4.3131,.8882,0;.8675,.4975,0;-5.1807,2.3907,0;-5.1836,.3855,0;.8675,1.5027,0;-.8675,1.5027,0;-6.0512,1.8881,0;-1.1588,-2.8533,0;-6.3032,-.9595,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;4.5612,1.1451,0;-6.0571,.8829,0;0,2.0104,0;1.1236,-1.3417,0;-3.716,3.5321,0;-6.3043,3.7323,0;-7.0367,1.7182,0;-6.9429,-1.7281,0;1.8182,4.0831,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.5903,1.1954,0;2.5912,.7997,0;3.5762,.9724,0;-1.36,.5838,0;-.321,-.3833,0;-3.8236,1.8018,0;-4.1416,.4185,0;1.0376,.0273,0;-4.8586,2.7731,0;-4.8615,.0031,0;1.3597,1.4149,0;-1.0404,1.9719,0;-6.2213,2.3582,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.6875,-.6396,0;-5.9189,-1.2794,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-3.2235,3.6184,0;-6.1328,4.202,0;-7.2095,1.2491,0;-7.4357,-1.6432,0;1.4983,4.4674,0;3.7868,2.2784,0;3.3655,-.3336,0;
Duplicates	ChEBI182971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182971.sdf