CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5729_p7_t0 (2464)

Formula C₁₂H₂₀N₄O₃

MW 268.32

InChIKey MMFKFJORZBJVNF-CJFCUXRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

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 -2.73

logP -0.4309

PSA 122.72

MR 70.7483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.16956

PM7_Total_Energy_ev -3373.43395

PM7_Electronic_Energy_ev -24457.20453

PM7_Dipole_Debye 19.56224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 281.84

PM7_COSMO_Volue_cubic_ang 333.6

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 2.9522356305404633

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoate

SMILES c1c(nc[nH]1)CC(C(=O)NC(C(=O)[O-])CC(C)C)[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1nc[nH]c1

InChI 1/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/f/h13-14,16H

InChI_3D 1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,18,19/E:(1,2)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;d2s3;s1s2;s10;s4s11;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s16;s15;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;1.4476,-5.3293,0;-1.3465,-5.7681,0;-1.1272,-7.1652,0;-.2824,-1.7601,0;.0505,-5.5487,0;-.8712,-2.5684,0;.6394,-4.7405,0;-.5383,-6.3569,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;2.3617,-4.9238,0;1.3418,-6.3237,0;-.4756,.1543,0;2.0953,.1539,0;-1.641,-6.1722,0;-1.0521,-5.364,0;-1.7507,-5.4737,0;-.723,-7.4596,0;-1.5313,-6.8708,0;-1.4216,-7.5693,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.3536,-5.2543,0;.4547,-5.8431,0;-1.2753,-2.2739,0;.9338,-4.3364,0;-.1342,-6.6514,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;-1.7545,-3.7807,0;

Duplicates ChEBI5729_p7_t0;ChEBI147392_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.sdf

Formula	C₁₂H₂₀N₄O₃
MW	268.32
InChIKey	MMFKFJORZBJVNF-CJFCUXRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
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	-2.73
logP	-0.4309
PSA	122.72
MR	70.7483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.16956
PM7_Total_Energy_ev	-3373.43395
PM7_Electronic_Energy_ev	-24457.20453
PM7_Dipole_Debye	19.56224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	281.84
PM7_COSMO_Volue_cubic_ang	333.6
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	2.9522356305404633
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoate
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)[O-])CC(C)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1nc[nH]c1
InChI	1/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/f/h13-14,16H
InChI_3D	1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,18,19/E:(1,2)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;d2s3;s1s2;s10;s4s11;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s16;s15;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;1.4476,-5.3293,0;-1.3465,-5.7681,0;-1.1272,-7.1652,0;-.2824,-1.7601,0;.0505,-5.5487,0;-.8712,-2.5684,0;.6394,-4.7405,0;-.5383,-6.3569,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;2.3617,-4.9238,0;1.3418,-6.3237,0;-.4756,.1543,0;2.0953,.1539,0;-1.641,-6.1722,0;-1.0521,-5.364,0;-1.7507,-5.4737,0;-.723,-7.4596,0;-1.5313,-6.8708,0;-1.4216,-7.5693,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.3536,-5.2543,0;.4547,-5.8431,0;-1.2753,-2.2739,0;.9338,-4.3364,0;-.1342,-6.6514,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;-1.7545,-3.7807,0;
Duplicates	ChEBI5729_p7_t0;ChEBI147392_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p7_t0.sdf