CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3251_s0_p7 (1147)

Formula C₁₅H₂₃N₄O₃

MW 307.37

InChIKey YQDHCCVUYCIGSW-RTRMAIAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.4074

PSA 119.47

MR 84.4347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.9719

PM7_Total_Energy_ev -3777.99216

PM7_Electronic_Energy_ev -27322.80741

PM7_Dipole_Debye 21.38469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -4.114

PM7_COSMO_Area_square_ang 361.55

PM7_COSMO_Volue_cubic_ang 386

PM7_Electron_Affinity_ev 4.114

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -7.981

PM7_Electronigativity_ev 7.981

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 8.235888414791829

OPENEYE_Name [amino-[[(4~{R})-4-benzamido-5-ethoxy-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)C(=O)NC(C(=O)OCC)CCCNC(=[NH2+])N

Canonical_SMILES CCOC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2])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)/p+1/fC15H23N4O3/h18-19H,16-17H2/q+1

InChI_3D 1S/C15H23N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12,18H,2,6,9-10,16-17H2,1H3,(H,19,20)/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:m/rA:45cCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s11;s11;s10;s8s12;d9;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;s16;/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;-.366,6.5104,0;.634,6.5104,0;-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;1.433,9.2604,0;

Duplicates ChEBI3251_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.sdf

Formula	C₁₅H₂₃N₄O₃
MW	307.37
InChIKey	YQDHCCVUYCIGSW-RTRMAIAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.4074
PSA	119.47
MR	84.4347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.9719
PM7_Total_Energy_ev	-3777.99216
PM7_Electronic_Energy_ev	-27322.80741
PM7_Dipole_Debye	21.38469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-4.114
PM7_COSMO_Area_square_ang	361.55
PM7_COSMO_Volue_cubic_ang	386
PM7_Electron_Affinity_ev	4.114
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-7.981
PM7_Electronigativity_ev	7.981
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	8.235888414791829
OPENEYE_Name	[amino-[[(4~{R})-4-benzamido-5-ethoxy-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)C(=O)NC(C(=O)OCC)CCCNC(=[NH2+])N
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=[NH2])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)/p+1/fC15H23N4O3/h18-19H,16-17H2/q+1
InChI_3D	1S/C15H23N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12,18H,2,6,9-10,16-17H2,1H3,(H,19,20)/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:m/rA:45cCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s11;s11;s10;s8s12;d9;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;s16;/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;-.366,6.5104,0;.634,6.5104,0;-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;1.433,9.2604,0;
Duplicates	ChEBI3251_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3251_s0_p7.sdf