CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177801_p7 (94051)

Formula C₁₃H₂₂N₄O₇

MW 346.34

InChIKey QNRRHYPPQFELSF-XQMXGCQVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.26

logP -1.1257

PSA 201.21

MR 81.3466

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.0658

PM7_Total_Energy_ev -4703.7453

PM7_Electronic_Energy_ev -36516.94013

PM7_Dipole_Debye 22.92518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 338.99

PM7_COSMO_Volue_cubic_ang 395.45

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.776150217509516

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-(diaminomethyleneammonio)-2-[(1~{R},2~{R})-2,3-dihydroxy-1-methoxy-propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylate

SMILES C1=C(OC(C(C1[NH+]=C(N)N)NC(=O)C)C(C(CO)O)OC)C(=O)[O-]

Canonical_SMILES OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH]=C(N)N)C(=O)O)OC)O

InChI 1/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/f/h16-17H,14-15H2

InChI_3D 1S/C13H23N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,17-18,20H,4,14-15H2,1-2H3,(H,16,19)(H,21,22)/t6-,7+,9+,10+,11+/m0/s1

AuxInfo 1/1/N:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,18,21,24,20/E:(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCN+NNNOOOO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;;s8;s11s12;d5s6;s5;s5;s4s7;d3;d4;s2s8;s3;s11;s13;s10s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s22;s23;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;.2991,-1.706,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;3.3492,2.4534,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;.642,-.7667,0;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;.8799,4.4288,0;2.4108,2.7991,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;3.1763,1.9842,0;3.522,2.9225,0;3.8183,2.2805,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;-1.0069,-1.4954,0;-.8573,-2.3484,0;.7697,-2.9424,0;1.4337,-2.3863,0;2.0239,1.1399,0;3.0024,6.0447,0;.795,4.9216,0;1.1345,-.6803,0;

Duplicates ChEBI177801_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.sdf

Formula	C₁₃H₂₂N₄O₇
MW	346.34
InChIKey	QNRRHYPPQFELSF-XQMXGCQVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.26
logP	-1.1257
PSA	201.21
MR	81.3466
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.0658
PM7_Total_Energy_ev	-4703.7453
PM7_Electronic_Energy_ev	-36516.94013
PM7_Dipole_Debye	22.92518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	338.99
PM7_COSMO_Volue_cubic_ang	395.45
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.776150217509516
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-(diaminomethyleneammonio)-2-[(1~{R},2~{R})-2,3-dihydroxy-1-methoxy-propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylate
SMILES	C1=C(OC(C(C1[NH+]=C(N)N)NC(=O)C)C(C(CO)O)OC)C(=O)[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH]=C(N)N)C(=O)O)OC)O
InChI	1/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/f/h16-17H,14-15H2
InChI_3D	1S/C13H23N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,17-18,20H,4,14-15H2,1-2H3,(H,16,19)(H,21,22)/t6-,7+,9+,10+,11+/m0/s1
AuxInfo	1/1/N:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,18,21,24,20/E:(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCN+NNNOOOO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;;s8;s11s12;d5s6;s5;s5;s4s7;d3;d4;s2s8;s3;s11;s13;s10s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s22;s23;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;.2991,-1.706,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;3.3492,2.4534,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;.642,-.7667,0;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;.8799,4.4288,0;2.4108,2.7991,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;3.1763,1.9842,0;3.522,2.9225,0;3.8183,2.2805,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;-1.0069,-1.4954,0;-.8573,-2.3484,0;.7697,-2.9424,0;1.4337,-2.3863,0;2.0239,1.1399,0;3.0024,6.0447,0;.795,4.9216,0;1.1345,-.6803,0;
Duplicates	ChEBI177801_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p7.sdf