CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07449_p7 (6896)

Formula C₁₄H₂₁N₄O₂

MW 277.35

InChIKey LWFFSSMDFWZNNW-QAFHABQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 2.4333

PSA 122.06

MR 78.5427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.80401

PM7_Total_Energy_ev -3333.49858

PM7_Electronic_Energy_ev -24557.62481

PM7_Dipole_Debye 9.98643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.53

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 306.62

PM7_COSMO_Volue_cubic_ang 351.77

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 12.53

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -8.074

PM7_Electronigativity_ev 8.074

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 7.314797576301616

OPENEYE_Name (~{E})-[(4~{S})-5-amino-4-benzamido-5-oxo-pentyl]-(1-aminoethylidene)ammonium

SMILES c1ccc(cc1)C(=O)NC(C(=O)N)CCC[NH+]=C(C)N

Canonical_SMILES NC(=O)[C@@H](NC(=O)c1ccccc1)CCC/[NH]=C(/N)C

InChI 1/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/p+1/fC14H21N4O2/h17-18H,15-16H2/q+1

InChI_3D 1S/C14H21N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12,17H,5,8-9,15H2,1H3,(H2,16,19)(H,18,20)/b17-10+/t12-/m0/s1

AuxInfo 1/1/N:10,1,2,3,11,4,5,12,13,8,6,14,9,7,16,17,15,18,20,19/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-5.366,3.6444,0;-.866,5.5104,0;-6.366,3.6444,0;-2.866,4.5104,0;-1.866,4.5104,0;-3.866,4.5104,0;-.866,4.5104,0;-4.866,4.5104,0;-4.866,2.7783,0;0,6.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.366,4.1444,0;-6.366,3.1444,0;-6.866,3.6444,0;-2.866,5.0104,0;-2.866,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-3.866,5.0104,0;-3.866,4.0104,0;-.366,4.5104,0;-5.116,2.3453,0;-4.366,2.7783,0;.433,5.7604,0;0,6.5104,0;-1.299,3.2604,0;-5.116,4.9434,0;

Duplicates DB07449_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.sdf

Formula	C₁₄H₂₁N₄O₂
MW	277.35
InChIKey	LWFFSSMDFWZNNW-QAFHABQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	2.4333
PSA	122.06
MR	78.5427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.80401
PM7_Total_Energy_ev	-3333.49858
PM7_Electronic_Energy_ev	-24557.62481
PM7_Dipole_Debye	9.98643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.53
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	306.62
PM7_COSMO_Volue_cubic_ang	351.77
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	12.53
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-8.074
PM7_Electronigativity_ev	8.074
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	7.314797576301616
OPENEYE_Name	(~{E})-[(4~{S})-5-amino-4-benzamido-5-oxo-pentyl]-(1-aminoethylidene)ammonium
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N)CCC[NH+]=C(C)N
Canonical_SMILES	NC(=O)[C@@H](NC(=O)c1ccccc1)CCC/[NH]=C(/N)C
InChI	1/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/p+1/fC14H21N4O2/h17-18H,15-16H2/q+1
InChI_3D	1S/C14H21N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12,17H,5,8-9,15H2,1H3,(H2,16,19)(H,18,20)/b17-10+/t12-/m0/s1
AuxInfo	1/1/N:10,1,2,3,11,4,5,12,13,8,6,14,9,7,16,17,15,18,20,19/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-5.366,3.6444,0;-.866,5.5104,0;-6.366,3.6444,0;-2.866,4.5104,0;-1.866,4.5104,0;-3.866,4.5104,0;-.866,4.5104,0;-4.866,4.5104,0;-4.866,2.7783,0;0,6.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.366,4.1444,0;-6.366,3.1444,0;-6.866,3.6444,0;-2.866,5.0104,0;-2.866,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-3.866,5.0104,0;-3.866,4.0104,0;-.366,4.5104,0;-5.116,2.3453,0;-4.366,2.7783,0;.433,5.7604,0;0,6.5104,0;-1.299,3.2604,0;-5.116,4.9434,0;
Duplicates	DB07449_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p7.sdf