CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15727_p0_t0 (5117)

Formula C₉H₁₄N₄O₃

MW 226.23

InChIKey CQOVPNPJLQNMDC-NLRSHAIYNA-N

Entry_Date 2023-11-01

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 -2.02

logP -0.0384

PSA 121.1

MR 55.0696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.38612

PM7_Total_Energy_ev -2925.34864

PM7_Electronic_Energy_ev -17822.26263

PM7_Dipole_Debye 6.49702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.462

PM7_COSMO_Area_square_ang 248.82

PM7_COSMO_Volue_cubic_ang 267.9

PM7_Electron_Affinity_ev -0.462

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 2.08115820777161

OPENEYE_Name (2~{S})-2-(3-aminopropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN

Canonical_SMILES NCCC(=O)N[C@H](C(=O)O)Cc1nc[nH]c1

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/h11,13,15H

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:7,8,6,1,2,3,9,4,5,12,11,10,13,14,15,16/E:(15,16)/F:7,8,6,1,2,3,9,4,5,12,11,10,13,14,16,15/rA:30cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;d2s3;s1s2;s8;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s12;s13;s16;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-2.8211,-6.7154,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8281,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.6184,-7.1724,0;-3.3183,-6.6625,0;-1.9573,-3.3237,0;-1.9777,-.6907,0;

Duplicates ChEBI15727_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.sdf

Formula	C₉H₁₄N₄O₃
MW	226.23
InChIKey	CQOVPNPJLQNMDC-NLRSHAIYNA-N
Entry_Date	2023-11-01
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	-2.02
logP	-0.0384
PSA	121.1
MR	55.0696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.38612
PM7_Total_Energy_ev	-2925.34864
PM7_Electronic_Energy_ev	-17822.26263
PM7_Dipole_Debye	6.49702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.462
PM7_COSMO_Area_square_ang	248.82
PM7_COSMO_Volue_cubic_ang	267.9
PM7_Electron_Affinity_ev	-0.462
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	2.08115820777161
OPENEYE_Name	(2~{S})-2-(3-aminopropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN
Canonical_SMILES	NCCC(=O)N[C@H](C(=O)O)Cc1nc[nH]c1
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/h11,13,15H
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:7,8,6,1,2,3,9,4,5,12,11,10,13,14,15,16/E:(15,16)/F:7,8,6,1,2,3,9,4,5,12,11,10,13,14,16,15/rA:30cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;d2s3;s1s2;s8;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s12;s13;s16;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-2.8211,-6.7154,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8281,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.6184,-7.1724,0;-3.3183,-6.6625,0;-1.9573,-3.3237,0;-1.9777,-.6907,0;
Duplicates	ChEBI15727_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t0.sdf