CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11695_p7 (9399)

Formula C₉H₁₄N₄O₃

MW 226.23

InChIKey CQOVPNPJLQNMDC-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -1.4555

PSA 122.72

MR 56.3273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.65044

PM7_Total_Energy_ev -2924.45704

PM7_Electronic_Energy_ev -18129.7856

PM7_Dipole_Debye 11.80372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 242.37

PM7_COSMO_Volue_cubic_ang 263.87

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 2.057586994535519

OPENEYE_Name (2~{S})-2-(3-azaniumylpropanoylamino)-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])NC(=O)CC[NH3+]

Canonical_SMILES [NH3+]CCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1

InChI 1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h10,12-13H

InChI_3D 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,8,6,1,2,3,9,4,5,12,10,11,13,14,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s2s3;s8;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s12;s13;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-5.2707,3.4732,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-6.2218,3.7819,0;-3.16,1.8779,0;-2.6254,3.5253,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.1652,3.6402,0;-4.4738,2.689,0;-5.425,2.9976,0;-5.1163,3.9488,0;-2.0545,2.0448,0;.4999,2.0426,0;-6.3762,3.3063,0;-6.0675,4.2575,0;-3.5315,1.5431,0;-6.6974,3.9362,0;

Duplicates DB11695_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.sdf

Formula	C₉H₁₄N₄O₃
MW	226.23
InChIKey	CQOVPNPJLQNMDC-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-1.4555
PSA	122.72
MR	56.3273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.65044
PM7_Total_Energy_ev	-2924.45704
PM7_Electronic_Energy_ev	-18129.7856
PM7_Dipole_Debye	11.80372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	242.37
PM7_COSMO_Volue_cubic_ang	263.87
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	2.057586994535519
OPENEYE_Name	(2~{S})-2-(3-azaniumylpropanoylamino)-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])NC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1
InChI	1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h10,12-13H
InChI_3D	1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,8,6,1,2,3,9,4,5,12,10,11,13,14,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s2s3;s8;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s12;s13;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-5.2707,3.4732,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-6.2218,3.7819,0;-3.16,1.8779,0;-2.6254,3.5253,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.1652,3.6402,0;-4.4738,2.689,0;-5.425,2.9976,0;-5.1163,3.9488,0;-2.0545,2.0448,0;.4999,2.0426,0;-6.3762,3.3063,0;-6.0675,4.2575,0;-3.5315,1.5431,0;-6.6974,3.9362,0;
Duplicates	DB11695_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p7.sdf