CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111000_p7 (11921)

Formula C₁₄H₁₉N₂O₂

MW 247.32

InChIKey BZFGYTBVFYYKOK-NYLONNJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 0.7802

PSA 46.53

MR 73.3384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.11394

PM7_Total_Energy_ev -2932.55999

PM7_Electronic_Energy_ev -20089.60105

PM7_Dipole_Debye 12.83871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 289.41

PM7_COSMO_Volue_cubic_ang 318.07

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -7.4655

PM7_Electronigativity_ev 7.4655

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 7.432149653287105

OPENEYE_Name 2-(5-acetoxy-1~{H}-indol-3-yl)ethyl-dimethyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH+](C)C)OC(=O)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)OC(=O)C)C

InChI 1/C14H18N2O2/c1-10(17)18-12-4-5-14-13(8-12)11(9-15-14)6-7-16(2)3/h4-5,8-9,15H,6-7H2,1-3H3/p+1/fC14H19N2O2/h16H/q+1

InChI_3D 1S/C14H18N2O2/c1-10(17)18-12-4-5-14-13(8-12)11(9-15-14)6-7-16(2)3/h4-5,8-9,15H,6-7H2,1-3H3/p+1

AuxInfo 1/1/N:10,11,12,2,1,13,14,3,4,9,6,8,5,7,15,16,17,18/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;;;s6;s13;s4s7;s11s12s14;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;.0029,-2,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates CHEMBL111000_p7;CHEMBL3251095_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.sdf

Formula	C₁₄H₁₉N₂O₂
MW	247.32
InChIKey	BZFGYTBVFYYKOK-NYLONNJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	0.7802
PSA	46.53
MR	73.3384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.11394
PM7_Total_Energy_ev	-2932.55999
PM7_Electronic_Energy_ev	-20089.60105
PM7_Dipole_Debye	12.83871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	289.41
PM7_COSMO_Volue_cubic_ang	318.07
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-7.4655
PM7_Electronigativity_ev	7.4655
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	7.432149653287105
OPENEYE_Name	2-(5-acetoxy-1~{H}-indol-3-yl)ethyl-dimethyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH+](C)C)OC(=O)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)OC(=O)C)C
InChI	1/C14H18N2O2/c1-10(17)18-12-4-5-14-13(8-12)11(9-15-14)6-7-16(2)3/h4-5,8-9,15H,6-7H2,1-3H3/p+1/fC14H19N2O2/h16H/q+1
InChI_3D	1S/C14H18N2O2/c1-10(17)18-12-4-5-14-13(8-12)11(9-15-14)6-7-16(2)3/h4-5,8-9,15H,6-7H2,1-3H3/p+1
AuxInfo	1/1/N:10,11,12,2,1,13,14,3,4,9,6,8,5,7,15,16,17,18/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;;;s6;s13;s4s7;s11s12s14;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;.0029,-2,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	CHEMBL111000_p7;CHEMBL3251095_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111000_p7.sdf