CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07449_p0 (6895)

Formula C₁₄H₂₀N₄O₂

MW 276.34

InChIKey LWFFSSMDFWZNNW-MREPJBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 2.2191

PSA 110.57

MR 77.58

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.56251

PM7_Total_Energy_ev -3325.60166

PM7_Electronic_Energy_ev -23188.38706

PM7_Dipole_Debye 4.65727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 323.18

PM7_COSMO_Volue_cubic_ang 350.02

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.4102735368956743

OPENEYE_Name ~{N}-[(1~{S})-4-[(~{E})-1-aminoethylideneamino]-1-carbamoyl-butyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(C(=O)N)CCCN=C(C)N

Canonical_SMILES NC(=O)[C@@H](NC(=O)c1ccccc1)CCC/N=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)/f/h18H,15-16H2

InChI_3D 1S/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)/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:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB07449_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.sdf

Formula	C₁₄H₂₀N₄O₂
MW	276.34
InChIKey	LWFFSSMDFWZNNW-MREPJBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	2.2191
PSA	110.57
MR	77.58
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.56251
PM7_Total_Energy_ev	-3325.60166
PM7_Electronic_Energy_ev	-23188.38706
PM7_Dipole_Debye	4.65727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	323.18
PM7_COSMO_Volue_cubic_ang	350.02
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.4102735368956743
OPENEYE_Name	~{N}-[(1~{S})-4-[(~{E})-1-aminoethylideneamino]-1-carbamoyl-butyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N)CCCN=C(C)N
Canonical_SMILES	NC(=O)[C@@H](NC(=O)c1ccccc1)CCC/N=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)/f/h18H,15-16H2
InChI_3D	1S/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)/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:40cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB07449_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07449_p0.sdf