CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100383_p0 (405)

Formula C₁₆H₂₃N₃O₂

MW 289.38

InChIKey VUZRSWNQYOEPCY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.283

PSA 62.72

MR 92.2899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.15483

PM7_Total_Energy_ev -3424.90386

PM7_Electronic_Energy_ev -25849.62851

PM7_Dipole_Debye 3.52011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 330.08

PM7_COSMO_Volue_cubic_ang 368.44

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.3953959409594097

OPENEYE_Name 1-ethylpropyl 2-(4,5-dihydro-1~{H}-imidazol-2-ylmethylamino)benzoate

SMILES c1ccc(c(c1)C(=O)OC(CC)CC)NCC2=NCCN2

Canonical_SMILES CCC(OC(=O)c1ccccc1NCC1=NCCN1)CC

InChI 1/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,12,14,15,1,2,3,4,9,10,13,16,5,6,7,8,17,18,19,20,21/E:(1,2)(3,4)(9,10)(17,18)/F:11,12,14,15,1,2,3,4,10,9,13,16,5,6,7,8,18,17,19,20,21/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;s11;s12;s14s15;d7s9;s7s10;s6s13;d8;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;5.7897,4.5929,0;2.6459,4.252,0;2.2646,1.2597,0;5.5776,3.6157,0;3.6231,4.0399,0;4.6004,3.8278,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.3011,4.699,0;6.2783,4.4869,0;5.8958,5.0816,0;2.5398,3.7633,0;2.7519,4.7406,0;2.1573,4.358,0;2.1107,1.7354,0;2.4184,.7839,0;5.4716,3.1271,0;6.0662,3.5096,0;3.7292,4.5285,0;3.5171,3.5513,0;4.7064,4.3164,0;.4999,2.0426,0;3.3206,2.0563,0;

Duplicates CHEMBL100383_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.sdf

Formula	C₁₆H₂₃N₃O₂
MW	289.38
InChIKey	VUZRSWNQYOEPCY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.283
PSA	62.72
MR	92.2899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.15483
PM7_Total_Energy_ev	-3424.90386
PM7_Electronic_Energy_ev	-25849.62851
PM7_Dipole_Debye	3.52011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	330.08
PM7_COSMO_Volue_cubic_ang	368.44
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.3953959409594097
OPENEYE_Name	1-ethylpropyl 2-(4,5-dihydro-1~{H}-imidazol-2-ylmethylamino)benzoate
SMILES	c1ccc(c(c1)C(=O)OC(CC)CC)NCC2=NCCN2
Canonical_SMILES	CCC(OC(=O)c1ccccc1NCC1=NCCN1)CC
InChI	1/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H23N3O2/c1-3-12(4-2)21-16(20)13-7-5-6-8-14(13)19-11-15-17-9-10-18-15/h5-8,12,19H,3-4,9-11H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,14,15,1,2,3,4,9,10,13,16,5,6,7,8,17,18,19,20,21/E:(1,2)(3,4)(9,10)(17,18)/F:11,12,14,15,1,2,3,4,10,9,13,16,5,6,7,8,18,17,19,20,21/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;s11;s12;s14s15;d7s9;s7s10;s6s13;d8;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;5.7897,4.5929,0;2.6459,4.252,0;2.2646,1.2597,0;5.5776,3.6157,0;3.6231,4.0399,0;4.6004,3.8278,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;5.3011,4.699,0;6.2783,4.4869,0;5.8958,5.0816,0;2.5398,3.7633,0;2.7519,4.7406,0;2.1573,4.358,0;2.1107,1.7354,0;2.4184,.7839,0;5.4716,3.1271,0;6.0662,3.5096,0;3.7292,4.5285,0;3.5171,3.5513,0;4.7064,4.3164,0;.4999,2.0426,0;3.3206,2.0563,0;
Duplicates	CHEMBL100383_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100383_p0.sdf