CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194395 (107642)

Formula C₁₀H₁₆N₂O₅

MW 244.25

InChIKey HBBIVXDEBCKFIZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -1.7265

PSA 102.26

MR 64.1691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.13604

PM7_Total_Energy_ev -3292.45136

PM7_Electronic_Energy_ev -21520.12583

PM7_Dipole_Debye 6.4186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 246.78

PM7_COSMO_Volue_cubic_ang 275.65

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 2.0714373007438893

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydro-1~{H}-1,3-diazepin-2-one

SMILES C1=CCN(C(=O)NC1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC=CCNC1=O

InChI 1/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/f/h11H

InChI_3D 1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1

AuxInfo 1/1/N:1,2,4,5,10,8,6,7,9,3,11,12,17,15,16,13,14/F:m/rA:33cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s6;s7;s8;s3s4;s3s5s9;d3;s8s9;s6;s7;s10;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;s15;s16;s17;/rC:;-.6316,.7845,0;1.3964,1.7712,0;1,.0014,0;-.4166,1.7644,0;-.1872,5.4295,0;.6817,4.9316,0;-.9263,4.756,0;.4791,3.9508,0;-2.4402,3.8781,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-.5196,3.8421,0;.8354,6.8496,0;2.3487,4.3991,0;-3.3053,3.3765,0;-.2156,-.4511,0;-1.1183,.6701,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;-.5605,5.7622,0;.8832,5.3893,0;-1.2218,5.1594,0;.9766,3.901,0;-2.691,4.3107,0;-2.1894,3.4456,0;2.1129,.6819,0;.6302,7.3055,0;2.7187,4.7355,0;-3.7388,3.6257,0;

Duplicates ChEBI194395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.sdf

Formula	C₁₀H₁₆N₂O₅
MW	244.25
InChIKey	HBBIVXDEBCKFIZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-1.7265
PSA	102.26
MR	64.1691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.13604
PM7_Total_Energy_ev	-3292.45136
PM7_Electronic_Energy_ev	-21520.12583
PM7_Dipole_Debye	6.4186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	246.78
PM7_COSMO_Volue_cubic_ang	275.65
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	2.0714373007438893
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydro-1~{H}-1,3-diazepin-2-one
SMILES	C1=CCN(C(=O)NC1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC=CCNC1=O
InChI	1/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/f/h11H
InChI_3D	1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:1,2,4,5,10,8,6,7,9,3,11,12,17,15,16,13,14/F:m/rA:33cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s6;s7;s8;s3s4;s3s5s9;d3;s8s9;s6;s7;s10;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s11;s15;s16;s17;/rC:;-.6316,.7845,0;1.3964,1.7712,0;1,.0014,0;-.4166,1.7644,0;-.1872,5.4295,0;.6817,4.9316,0;-.9263,4.756,0;.4791,3.9508,0;-2.4402,3.8781,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-.5196,3.8421,0;.8354,6.8496,0;2.3487,4.3991,0;-3.3053,3.3765,0;-.2156,-.4511,0;-1.1183,.6701,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;-.5605,5.7622,0;.8832,5.3893,0;-1.2218,5.1594,0;.9766,3.901,0;-2.691,4.3107,0;-2.1894,3.4456,0;2.1129,.6819,0;.6302,7.3055,0;2.7187,4.7355,0;-3.7388,3.6257,0;
Duplicates	ChEBI194395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194395.sdf