CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100991_s0_p0 (1048)

Formula C₁₂H₁₉N₅O₅

MW 313.31

InChIKey QYYCFCXQJFGQJQ-QKWMZKJZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -0.6199

PSA 157.84

MR 75.2643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.66101

PM7_Total_Energy_ev -4137.51725

PM7_Electronic_Energy_ev -31328.03532

PM7_Dipole_Debye 8.4043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 300.88

PM7_COSMO_Volue_cubic_ang 356

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.7740468634686346

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-2-(dimethylcarbamoyl)-4-guanidino-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1NC(=N)N)NC(=O)C)C(=O)N(C)C)C(=O)O

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

InChI 1/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/f/h13,15-16,20H,14H2

InChI_3D 1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1

AuxInfo 1/1/N:10,11,12,1,5,7,2,9,8,4,3,6,13,14,15,16,17,20,19,18,22,21/E:(2,3)(13,14)(20,21)/F:10,11,12,1,5,7,2,9,8,4,3,6,13,14,15,16,17,20,19,22,18,21/E:(2,3)/rA:41cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s1;s4;s7s8;s5;;;w6;s6;s5s9;s6s7;s4s11s12;d3;d4;d5;s2s8;s3;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s16;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4725,3.1448,0;2.4945,-.0965,0;.2991,-1.706,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;1.1784,4.8517,0;-.1528,3.7436,0;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;.642,-.7667,0;.8327,3.9134,0;-1.7379,3.0001,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;-.321,-.3833,0;1.3597,1.4149,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.6476,4.6788,0;.7093,5.0246,0;1.3513,5.3209,0;-.2376,4.2363,0;-.0679,3.2508,0;-.6455,3.6587,0;-.8573,-2.3484,0;1.4337,-2.3863,0;.7697,-2.9424,0;2.0239,1.1399,0;1.1345,-.6803,0;-3.0333,1.7463,0;

Duplicates CHEMBL100991_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.sdf

Formula	C₁₂H₁₉N₅O₅
MW	313.31
InChIKey	QYYCFCXQJFGQJQ-QKWMZKJZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-0.6199
PSA	157.84
MR	75.2643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.66101
PM7_Total_Energy_ev	-4137.51725
PM7_Electronic_Energy_ev	-31328.03532
PM7_Dipole_Debye	8.4043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	300.88
PM7_COSMO_Volue_cubic_ang	356
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.7740468634686346
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-2-(dimethylcarbamoyl)-4-guanidino-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1NC(=N)N)NC(=O)C)C(=O)N(C)C)C(=O)O
Canonical_SMILES	NC(=N)N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N(C)C)C(=O)O
InChI	1/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/f/h13,15-16,20H,14H2
InChI_3D	1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1
AuxInfo	1/1/N:10,11,12,1,5,7,2,9,8,4,3,6,13,14,15,16,17,20,19,18,22,21/E:(2,3)(13,14)(20,21)/F:10,11,12,1,5,7,2,9,8,4,3,6,13,14,15,16,17,20,19,22,18,21/E:(2,3)/rA:41cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s1;s4;s7s8;s5;;;w6;s6;s5s9;s6s7;s4s11s12;d3;d4;d5;s2s8;s3;s1;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s16;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4725,3.1448,0;2.4945,-.0965,0;.2991,-1.706,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;1.1784,4.8517,0;-.1528,3.7436,0;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;.642,-.7667,0;.8327,3.9134,0;-1.7379,3.0001,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;-.321,-.3833,0;1.3597,1.4149,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.6476,4.6788,0;.7093,5.0246,0;1.3513,5.3209,0;-.2376,4.2363,0;-.0679,3.2508,0;-.6455,3.6587,0;-.8573,-2.3484,0;1.4337,-2.3863,0;.7697,-2.9424,0;2.0239,1.1399,0;1.1345,-.6803,0;-3.0333,1.7463,0;
Duplicates	CHEMBL100991_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100991_s0_p0.sdf