CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9299_p7 (4219)

Formula C₁₄H₂₁N₂O₃

MW 265.33

InChIKey SFUVCMKSYKHYLD-YQXLCOOSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 0.9432

PSA 86.2

MR 76.0498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.3861

PM7_Total_Energy_ev -3254.86804

PM7_Electronic_Energy_ev -21809.1633

PM7_Dipole_Debye 18.44659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev -3.238

PM7_COSMO_Area_square_ang 312.1

PM7_COSMO_Volue_cubic_ang 330.69

PM7_Electron_Affinity_ev 3.238

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -6.993

PM7_Electronigativity_ev 6.993

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 6.511591078561917

OPENEYE_Name 4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butylammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCC[NH3+])OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCC[NH3+])ccc1O

InChI 1/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/fC14H21N2O3/h15-16H/q+1

InChI_3D 1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/b7-5+

AuxInfo 1/1/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,17,19/F:m/rA:40nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s9s14;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;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;.866,3.5104,0;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;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;7.5393,-3.9452,0;8.0405,-3.0799,0;3.03,-1.2556,0;-2.1673,1.7489,0;8.2225,-3.7632,0;

Duplicates ChEBI9299_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.sdf

Formula	C₁₄H₂₁N₂O₃
MW	265.33
InChIKey	SFUVCMKSYKHYLD-YQXLCOOSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	0.9432
PSA	86.2
MR	76.0498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.3861
PM7_Total_Energy_ev	-3254.86804
PM7_Electronic_Energy_ev	-21809.1633
PM7_Dipole_Debye	18.44659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	-3.238
PM7_COSMO_Area_square_ang	312.1
PM7_COSMO_Volue_cubic_ang	330.69
PM7_Electron_Affinity_ev	3.238
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-6.993
PM7_Electronigativity_ev	6.993
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	6.511591078561917
OPENEYE_Name	4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butylammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH3+])OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCC[NH3+])ccc1O
InChI	1/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/fC14H21N2O3/h15-16H/q+1
InChI_3D	1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/b7-5+
AuxInfo	1/1/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,17,19/F:m/rA:40nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s9s14;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;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;.866,3.5104,0;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;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;7.5393,-3.9452,0;8.0405,-3.0799,0;3.03,-1.2556,0;-2.1673,1.7489,0;8.2225,-3.7632,0;
Duplicates	ChEBI9299_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9299_p7.sdf