CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11695_p0 (9398)

Formula C₉H₁₄N₄O₃

MW 226.23

InChIKey CQOVPNPJLQNMDC-OYTYBXLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -0.0384

PSA 121.1

MR 55.0696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.24953

PM7_Total_Energy_ev -2925.45605

PM7_Electronic_Energy_ev -17764.13028

PM7_Dipole_Debye 4.92643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 251.3

PM7_COSMO_Volue_cubic_ang 264.76

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 2.3647182582453117

OPENEYE_Name (2~{S})-2-(3-aminopropanoylamino)-3-(1~{H}-imidazol-5-yl)propanoic acid

SMILES c1c([nH]cn1)CC(C(=O)O)NC(=O)CCN

Canonical_SMILES NCCC(=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/h12-13,15H

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)/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:7,8,6,1,2,3,9,4,5,12,10,11,13,14,16,15/rA:30cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/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;s16;/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;-5.1163,3.9488,0;-5.425,2.9976,0;-2.0545,2.0448,0;.4999,2.0426,0;-6.326,4.2709,0;-6.5933,3.4472,0;-3.5315,1.5431,0;-2.0024,-.6004,0;

Duplicates DB11695_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.sdf

Formula	C₉H₁₄N₄O₃
MW	226.23
InChIKey	CQOVPNPJLQNMDC-OYTYBXLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-0.0384
PSA	121.1
MR	55.0696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.24953
PM7_Total_Energy_ev	-2925.45605
PM7_Electronic_Energy_ev	-17764.13028
PM7_Dipole_Debye	4.92643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	251.3
PM7_COSMO_Volue_cubic_ang	264.76
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	2.3647182582453117
OPENEYE_Name	(2~{S})-2-(3-aminopropanoylamino)-3-(1~{H}-imidazol-5-yl)propanoic acid
SMILES	c1c([nH]cn1)CC(C(=O)O)NC(=O)CCN
Canonical_SMILES	NCCC(=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/h12-13,15H
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)/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:7,8,6,1,2,3,9,4,5,12,10,11,13,14,16,15/rA:30cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/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;s16;/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;-5.1163,3.9488,0;-5.425,2.9976,0;-2.0545,2.0448,0;.4999,2.0426,0;-6.326,4.2709,0;-6.5933,3.4472,0;-3.5315,1.5431,0;-2.0024,-.6004,0;
Duplicates	DB11695_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11695_p0.sdf