CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26789_p0_t0 (7540)

Formula C₁₉H₃₄N₈O₈

MW 502.53

InChIKey NRAUADCLPJTGSF-ASSCXCGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 16

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.52

logP -2.2756

PSA 268.9

MR 128.508

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.7986

PM7_Total_Energy_ev -6644.68954

PM7_Electronic_Energy_ev -62438.6

PM7_Dipole_Debye 11.57007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 490.37

PM7_COSMO_Volue_cubic_ang 579.66

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 1.7559103594608088

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{Z})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-hydroxy-4-oxo-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-[[(3~{S})-3,6-diaminohexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] carbamate

SMILES C1(=O)C2C(C(CN1)O)NC(=NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)N2

Canonical_SMILES NCCC[C@@H](CC(=O)N[C@H]1[C@H](/N=C/2N[C@H]3[C@H](N2)[C@H](O)CNC3=O)O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)N

InChI 1/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/f/h23-26H,22H2

InChI_3D 1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1

AuxInfo 1/1/N:16,17,18,14,5,15,19,9,12,3,7,6,8,10,11,1,13,4,2,25,26,24,21,27,23,22,20,34,32,29,33,28,30,31,35/F:m/rA:69cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s5s7;s8;s10;s11;s8;s3;s12;;s16;s16;s14s17;w2s13;s1s5;s2s6;s2s7;s4;s18;s19;s3s8;d1;d3;d4;s12s13;s9;s10;s15;s4s11;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;/rC:.868,-1.5037,0;3.2858,-.5036,0;6.3046,-2.0171,0;8.9266,3.2016,0;;1.736,-1.0071,0;1.736,0,0;5.9295,.3645,0;.868,.5079,0;6.8689,.7074,0;7.0473,1.6914,0;6.2785,2.339,0;5.1607,1.0121,0;6.8046,-2.8831,0;5.4124,3.8596,0;8.3047,-5.4812,0;7.8046,-4.6151,0;8.8047,-6.3472,0;7.3046,-3.7491,0;4.2858,-.5035,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;9.4291,4.0661,0;9.3047,-7.2132,0;6.4386,-4.2492,0;6.8045,-1.1511,0;.8674,-2.5037,0;5.3046,-2.0171,0;9.4241,2.3341,0;5.3313,2.0026,0;-.2595,1.8463,0;8.6189,.7024,0;4.9174,4.7286,0;7.9266,3.2044,0;-.4922,-.0878,0;-.1728,.4692,0;1.7873,-1.5045,0;1.3023,-.2487,0;5.5462,.0434,0;1.1901,.8903,0;6.9552,.2149,0;7.5165,1.5186,0;6.6627,2.6589,0;4.6905,1.1821,0;6.3716,-3.1331,0;7.2376,-2.6331,0;4.9779,3.6122,0;5.8468,4.1071,0;7.8717,-5.7312,0;8.7377,-5.2311,0;8.2376,-4.3651,0;7.3716,-4.8652,0;8.3717,-6.5972,0;9.2377,-6.0972,0;7.7376,-3.4991,0;-.4327,-1.2564,0;2.8483,-1.7939,0;2.8483,.7865,0;9.9291,4.0647,0;9.1804,4.4999,0;9.0547,-7.6462,0;9.8047,-7.2132,0;6.0056,-3.9992,0;6.4386,-4.7492,0;7.3045,-1.1511,0;-.0894,2.3165,0;8.8676,.2687,0;4.4174,4.7315,0;

Duplicates ChEBI26789_p0_t0;ChEBI60821_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.sdf

Formula	C₁₉H₃₄N₈O₈
MW	502.53
InChIKey	NRAUADCLPJTGSF-ASSCXCGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	16
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.52
logP	-2.2756
PSA	268.9
MR	128.508
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.7986
PM7_Total_Energy_ev	-6644.68954
PM7_Electronic_Energy_ev	-62438.6
PM7_Dipole_Debye	11.57007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	490.37
PM7_COSMO_Volue_cubic_ang	579.66
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	1.7559103594608088
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{Z})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-hydroxy-4-oxo-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-[[(3~{S})-3,6-diaminohexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] carbamate
SMILES	C1(=O)C2C(C(CN1)O)NC(=NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)N2
Canonical_SMILES	NCCC[C@@H](CC(=O)N[C@H]1[C@H](/N=C/2N[C@H]3[C@H](N2)[C@H](O)CNC3=O)O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)N
InChI	1/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/f/h23-26H,22H2
InChI_3D	1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
AuxInfo	1/1/N:16,17,18,14,5,15,19,9,12,3,7,6,8,10,11,1,13,4,2,25,26,24,21,27,23,22,20,34,32,29,33,28,30,31,35/F:m/rA:69cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s5s7;s8;s10;s11;s8;s3;s12;;s16;s16;s14s17;w2s13;s1s5;s2s6;s2s7;s4;s18;s19;s3s8;d1;d3;d4;s12s13;s9;s10;s15;s4s11;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;/rC:.868,-1.5037,0;3.2858,-.5036,0;6.3046,-2.0171,0;8.9266,3.2016,0;;1.736,-1.0071,0;1.736,0,0;5.9295,.3645,0;.868,.5079,0;6.8689,.7074,0;7.0473,1.6914,0;6.2785,2.339,0;5.1607,1.0121,0;6.8046,-2.8831,0;5.4124,3.8596,0;8.3047,-5.4812,0;7.8046,-4.6151,0;8.8047,-6.3472,0;7.3046,-3.7491,0;4.2858,-.5035,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;9.4291,4.0661,0;9.3047,-7.2132,0;6.4386,-4.2492,0;6.8045,-1.1511,0;.8674,-2.5037,0;5.3046,-2.0171,0;9.4241,2.3341,0;5.3313,2.0026,0;-.2595,1.8463,0;8.6189,.7024,0;4.9174,4.7286,0;7.9266,3.2044,0;-.4922,-.0878,0;-.1728,.4692,0;1.7873,-1.5045,0;1.3023,-.2487,0;5.5462,.0434,0;1.1901,.8903,0;6.9552,.2149,0;7.5165,1.5186,0;6.6627,2.6589,0;4.6905,1.1821,0;6.3716,-3.1331,0;7.2376,-2.6331,0;4.9779,3.6122,0;5.8468,4.1071,0;7.8717,-5.7312,0;8.7377,-5.2311,0;8.2376,-4.3651,0;7.3716,-4.8652,0;8.3717,-6.5972,0;9.2377,-6.0972,0;7.7376,-3.4991,0;-.4327,-1.2564,0;2.8483,-1.7939,0;2.8483,.7865,0;9.9291,4.0647,0;9.1804,4.4999,0;9.0547,-7.6462,0;9.8047,-7.2132,0;6.0056,-3.9992,0;6.4386,-4.7492,0;7.3045,-1.1511,0;-.0894,2.3165,0;8.8676,.2687,0;4.4174,4.7315,0;
Duplicates	ChEBI26789_p0_t0;ChEBI60821_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t0.sdf