CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180669_p7 (96468)

Formula C₁₄H₂₁N₄O₃

MW 293.35

InChIKey UUSBJNDAAOUQAC-HBQQSRBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP 2.2865

PSA 145.45

MR 82.4852

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.23503

PM7_Total_Energy_ev -3627.37304

PM7_Electronic_Energy_ev -24060.8055

PM7_Dipole_Debye 28.65132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 342.74

PM7_COSMO_Volue_cubic_ang 362.72

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 6.248

PM7_Global_Hardness_ev 3.124

PM7_Global_Softness_ev 0.3201024327784891

PM7_Chemical_Potential_ev -7.319

PM7_Electronigativity_ev 7.319

PM7_Back_Donation_Energy_ev -0.781

PM7_Electrophilicity_ev 8.573585307298336

OPENEYE_Name diaminomethylene-[4-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCC[NH+]=C(N)N)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[NH]=C(N)N

InChI 1/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/p+1/fC14H21N4O3/h17-18H,15-16H2/q+1

InChI_3D 1S/C14H21N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,18-20H,1-2,7-8,15-16H2,(H,17,21)/b6-4+

AuxInfo 1/1/N:12,11,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,20,21,19/E:(15,16)/F:m/E:m/rA:42nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;d10s13;s10;s10;s9s14;d9;s5;s6;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6566,-3.0138,0;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;9.5219,-3.5151,0;8.6581,-2.0138,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.5212,-4.0151,0;9.9553,-3.2657,0;9.0915,-1.7644,0;8.2254,-1.7632,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;7.7892,-4.0125,0;

Duplicates ChEBI180669_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.sdf

Formula	C₁₄H₂₁N₄O₃
MW	293.35
InChIKey	UUSBJNDAAOUQAC-HBQQSRBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	2.2865
PSA	145.45
MR	82.4852
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.23503
PM7_Total_Energy_ev	-3627.37304
PM7_Electronic_Energy_ev	-24060.8055
PM7_Dipole_Debye	28.65132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	342.74
PM7_COSMO_Volue_cubic_ang	362.72
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	6.248
PM7_Global_Hardness_ev	3.124
PM7_Global_Softness_ev	0.3201024327784891
PM7_Chemical_Potential_ev	-7.319
PM7_Electronigativity_ev	7.319
PM7_Back_Donation_Energy_ev	-0.781
PM7_Electrophilicity_ev	8.573585307298336
OPENEYE_Name	diaminomethylene-[4-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH+]=C(N)N)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[NH]=C(N)N
InChI	1/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/p+1/fC14H21N4O3/h17-18H,15-16H2/q+1
InChI_3D	1S/C14H21N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,18-20H,1-2,7-8,15-16H2,(H,17,21)/b6-4+
AuxInfo	1/1/N:12,11,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,20,21,19/E:(15,16)/F:m/E:m/rA:42nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;d10s13;s10;s10;s9s14;d9;s5;s6;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6566,-3.0138,0;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;9.5219,-3.5151,0;8.6581,-2.0138,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.5212,-4.0151,0;9.9553,-3.2657,0;9.0915,-1.7644,0;8.2254,-1.7632,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;7.7892,-4.0125,0;
Duplicates	ChEBI180669_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p7.sdf