CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3251_s0_p0 (1146)

Formula C₁₅H₂₂N₄O₃

MW 306.36

InChIKey YQDHCCVUYCIGSW-RSHRREJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.1932

PSA 117.3

MR 83.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.68694

PM7_Total_Energy_ev -3769.9907

PM7_Electronic_Energy_ev -27012.00109

PM7_Dipole_Debye 5.12309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 357.11

PM7_COSMO_Volue_cubic_ang 380.45

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.6925156381824755

OPENEYE_Name ethyl (2~{R})-2-benzamido-5-guanidino-pentanoate

SMILES c1ccc(cc1)C(=O)NC(C(=O)OCC)CCCNC(=N)N

Canonical_SMILES CCOC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=N)N

InChI 1/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/f/h16,18-19H,17H2

InChI_3D 1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m1/s1

AuxInfo 1/1/N:10,14,1,2,3,11,4,5,12,13,6,15,7,8,9,16,17,19,18,20,21,22/E:(4,5)(7,8)(16,17)/F:m/E:(4,5)(7,8)/rA:44cCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s11;s11;s10;s8s12;w9;s9;s7s15;s9s13;d7;d8;s8s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;1,8.0104,0;-4.366,5.3764,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-3.366,5.3764,0;-.866,4.5104,0;1,9.0104,0;1.866,7.5104,0;-.866,3.5104,0;.134,7.5104,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,5.8764,0;-4.366,4.8764,0;-4.866,5.3764,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-3.366,4.8764,0;-3.366,5.8764,0;-.866,5.0104,0;.567,9.2604,0;2.299,7.7604,0;1.866,7.0104,0;-1.299,3.2604,0;-.299,7.7604,0;

Duplicates ChEBI3251_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.sdf

Formula	C₁₅H₂₂N₄O₃
MW	306.36
InChIKey	YQDHCCVUYCIGSW-RSHRREJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.1932
PSA	117.3
MR	83.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.68694
PM7_Total_Energy_ev	-3769.9907
PM7_Electronic_Energy_ev	-27012.00109
PM7_Dipole_Debye	5.12309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	357.11
PM7_COSMO_Volue_cubic_ang	380.45
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.6925156381824755
OPENEYE_Name	ethyl (2~{R})-2-benzamido-5-guanidino-pentanoate
SMILES	c1ccc(cc1)C(=O)NC(C(=O)OCC)CCCNC(=N)N
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=N)N
InChI	1/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/f/h16,18-19H,17H2
InChI_3D	1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m1/s1
AuxInfo	1/1/N:10,14,1,2,3,11,4,5,12,13,6,15,7,8,9,16,17,19,18,20,21,22/E:(4,5)(7,8)(16,17)/F:m/E:(4,5)(7,8)/rA:44cCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s11;s11;s10;s8s12;w9;s9;s7s15;s9s13;d7;d8;s8s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;1,8.0104,0;-4.366,5.3764,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-3.366,5.3764,0;-.866,4.5104,0;1,9.0104,0;1.866,7.5104,0;-.866,3.5104,0;.134,7.5104,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,5.8764,0;-4.366,4.8764,0;-4.866,5.3764,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-3.366,4.8764,0;-3.366,5.8764,0;-.866,5.0104,0;.567,9.2604,0;2.299,7.7604,0;1.866,7.0104,0;-1.299,3.2604,0;-.299,7.7604,0;
Duplicates	ChEBI3251_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p0.sdf