CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184369_s0 (99101)

Formula C₂₁H₃₆NO₁₈P

MW 621.49

InChIKey PURMXIZHPMUYNW-SNOZZKKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 19

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -5.52

logP -4.8396

PSA 307.34

MR 126.703

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -852.2797

PM7_Total_Energy_ev -8746.31119

PM7_Electronic_Energy_ev -91951.47437

PM7_Dipole_Debye 4.33183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 490.25

PM7_COSMO_Volue_cubic_ang 686.84

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 2.9864592592592594

OPENEYE_Name [(2~{S})-3-[[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5,6-tetrahydroxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-2-acetoxy-propyl] acetate

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)C)OC(=O)C)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](O[P@](=O)(OC[C@@H](OC(=O)C)COC(=O)C)O)[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/f/h22,33H

InChI_3D 1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,21,13,4,12,5,6,7,8,9,10,11,14,22,34,23,24,25,33,28,29,30,31,32,26,35,36,40,37,27,38,39,41/E:(33,34)/F:15,16,17,18,19,20,1,2,3,21,13,4,12,5,6,7,8,9,10,11,14,22,34,23,24,25,33,28,29,30,31,32,35,26,36,40,37,27,38,39,41/rA:77cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s5;s12;s4;s1;s2;s3;s13;;;s19s20;s1s4;d1;d2;d3;;s13s14;s5;s6;s7;s8;s9;s12;s18;;s2s19;s3s21;s10s14;s11;s20;d26s35s39s40;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8186,-1.9129,0;-7.5477,7.273,0;-6.7997,4.4966,0;-.8675,.4975,0;;-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-6.7868,7.9217,0;-7.1343,3.5542,0;1.4725,3.1448,0;-6.424,5.9549,0;-4.5393,5.2857,0;-5.4816,5.6203,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-8.4901,7.6076,0;-7.4485,5.2575,0;-1.7122,4.2818,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6379,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-5.0999,3.2782,0;2.5912,.7997,0;1.8182,4.0831,0;-2.32,5.5588,0;-7.3664,6.2895,0;-5.8163,4.678,0;-1.852,1.3271,0;-2.9892,3.6741,0;-3.5969,4.9511,0;-2.6546,4.6165,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-7.1112,8.3022,0;-6.4624,7.5413,0;-6.4063,8.2461,0;-7.6055,3.7215,0;-6.6631,3.3869,0;-7.3016,3.083,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.2567,6.4261,0;-6.5913,5.4837,0;-4.7066,4.8145,0;-4.372,5.7569,0;-5.3143,6.0915,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-6.3923,-.7271,0;-7.207,1.221,0;-3.9645,-.7214,0;-5.5916,3.1875,0;2.9122,.4164,0;1.4983,4.4674,0;-1.8283,5.6495,0;

Duplicates ChEBI184369_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.sdf

Formula	C₂₁H₃₆NO₁₈P
MW	621.49
InChIKey	PURMXIZHPMUYNW-SNOZZKKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	19
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-5.52
logP	-4.8396
PSA	307.34
MR	126.703
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-852.2797
PM7_Total_Energy_ev	-8746.31119
PM7_Electronic_Energy_ev	-91951.47437
PM7_Dipole_Debye	4.33183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	490.25
PM7_COSMO_Volue_cubic_ang	686.84
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	2.9864592592592594
OPENEYE_Name	[(2~{S})-3-[[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5,6-tetrahydroxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-2-acetoxy-propyl] acetate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)C)OC(=O)C)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](O[P@](=O)(OC[C@@H](OC(=O)C)COC(=O)C)O)[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/f/h22,33H
InChI_3D	1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,21,13,4,12,5,6,7,8,9,10,11,14,22,34,23,24,25,33,28,29,30,31,32,26,35,36,40,37,27,38,39,41/E:(33,34)/F:15,16,17,18,19,20,1,2,3,21,13,4,12,5,6,7,8,9,10,11,14,22,34,23,24,25,33,28,29,30,31,32,35,26,36,40,37,27,38,39,41/rA:77cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s5;s12;s4;s1;s2;s3;s13;;;s19s20;s1s4;d1;d2;d3;;s13s14;s5;s6;s7;s8;s9;s12;s18;;s2s19;s3s21;s10s14;s11;s20;d26s35s39s40;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8186,-1.9129,0;-7.5477,7.273,0;-6.7997,4.4966,0;-.8675,.4975,0;;-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-6.7868,7.9217,0;-7.1343,3.5542,0;1.4725,3.1448,0;-6.424,5.9549,0;-4.5393,5.2857,0;-5.4816,5.6203,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-8.4901,7.6076,0;-7.4485,5.2575,0;-1.7122,4.2818,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6379,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-5.0999,3.2782,0;2.5912,.7997,0;1.8182,4.0831,0;-2.32,5.5588,0;-7.3664,6.2895,0;-5.8163,4.678,0;-1.852,1.3271,0;-2.9892,3.6741,0;-3.5969,4.9511,0;-2.6546,4.6165,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-7.1112,8.3022,0;-6.4624,7.5413,0;-6.4063,8.2461,0;-7.6055,3.7215,0;-6.6631,3.3869,0;-7.3016,3.083,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.2567,6.4261,0;-6.5913,5.4837,0;-4.7066,4.8145,0;-4.372,5.7569,0;-5.3143,6.0915,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-6.3923,-.7271,0;-7.207,1.221,0;-3.9645,-.7214,0;-5.5916,3.1875,0;2.9122,.4164,0;1.4983,4.4674,0;-1.8283,5.6495,0;
Duplicates	ChEBI184369_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184369_s0.sdf