CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191893 (2534233)

Formula C₂₀H₂₇N₃O

MW 325.45

InChIKey FVFOGPSXRQOYAZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.517

PSA 67.15

MR 102.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.33024

PM7_Total_Energy_ev -3675.5845

PM7_Electronic_Energy_ev -27447.51929

PM7_Dipole_Debye 4.89579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.601

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 400.82

PM7_COSMO_Volue_cubic_ang 429.64

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 7.601

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -3.8895

PM7_Electronigativity_ev 3.8895

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 2.0380183551124884

OPENEYE_Name ~{N}-[2-amino-4-(benzylamino)phenyl]heptanamide

SMILES c1ccc(cc1)CNc2ccc(c(c2)N)NC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccccc1

InChI 1/C20H27N3O/c1-2-3-4-8-11-20(24)23-19-13-12-17(14-18(19)21)22-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,22H,2-4,8,11,15,21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H27N3O/c1-2-3-4-8-11-20(24)23-19-13-12-17(14-18(19)21)22-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,22H,2-4,8,11,15,21H2,1H3,(H,23,24)

AuxInfo 1/1/N:14,17,19,20,1,2,3,18,4,5,16,6,7,8,15,9,10,12,11,13,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s13;s14;s16;s17;s18s19;s12;s11s13;s10s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5104,0;-1.7313,6.0142,0;-1.7373,4.0091,0;0,2.0104,0;-.866,4.5104,0;-2.6026,5.5129,0;-2.61,4.5078,0;-3.462,7.0167,0;-8.6449,10.0395,0;0,3.0104,0;-4.3258,7.5205,0;-7.7811,9.5357,0;-5.1896,8.0243,0;-6.9173,9.0319,0;-6.0535,8.5281,0;-3.4767,4.009,0;-3.4664,6.0167,0;0,4.0104,0;-2.5938,7.5129,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.7598,0;-1.7299,6.5142,0;-1.7365,3.5091,0;-8.393,10.4714,0;-8.8968,9.6076,0;-9.0768,10.2914,0;.5,3.0104,0;-.5,3.0104,0;-4.0739,7.9524,0;-4.5777,7.0886,0;-8.033,9.1038,0;-7.5292,9.9676,0;-4.9377,8.4562,0;-5.4416,7.5924,0;-7.1692,8.6,0;-6.6654,9.4638,0;-5.8016,8.96,0;-6.3054,8.0962,0;-3.4775,3.509,0;-3.9094,4.2596,0;-3.9005,5.7686,0;.433,4.2604,0;

Duplicates CHEMBL5191893

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.sdf

Formula	C₂₀H₂₇N₃O
MW	325.45
InChIKey	FVFOGPSXRQOYAZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.517
PSA	67.15
MR	102.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.33024
PM7_Total_Energy_ev	-3675.5845
PM7_Electronic_Energy_ev	-27447.51929
PM7_Dipole_Debye	4.89579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.601
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	400.82
PM7_COSMO_Volue_cubic_ang	429.64
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	7.601
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-3.8895
PM7_Electronigativity_ev	3.8895
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	2.0380183551124884
OPENEYE_Name	~{N}-[2-amino-4-(benzylamino)phenyl]heptanamide
SMILES	c1ccc(cc1)CNc2ccc(c(c2)N)NC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccccc1
InChI	1/C20H27N3O/c1-2-3-4-8-11-20(24)23-19-13-12-17(14-18(19)21)22-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,22H,2-4,8,11,15,21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H27N3O/c1-2-3-4-8-11-20(24)23-19-13-12-17(14-18(19)21)22-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,22H,2-4,8,11,15,21H2,1H3,(H,23,24)
AuxInfo	1/1/N:14,17,19,20,1,2,3,18,4,5,16,6,7,8,15,9,10,12,11,13,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s13;s14;s16;s17;s18s19;s12;s11s13;s10s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5104,0;-1.7313,6.0142,0;-1.7373,4.0091,0;0,2.0104,0;-.866,4.5104,0;-2.6026,5.5129,0;-2.61,4.5078,0;-3.462,7.0167,0;-8.6449,10.0395,0;0,3.0104,0;-4.3258,7.5205,0;-7.7811,9.5357,0;-5.1896,8.0243,0;-6.9173,9.0319,0;-6.0535,8.5281,0;-3.4767,4.009,0;-3.4664,6.0167,0;0,4.0104,0;-2.5938,7.5129,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.7598,0;-1.7299,6.5142,0;-1.7365,3.5091,0;-8.393,10.4714,0;-8.8968,9.6076,0;-9.0768,10.2914,0;.5,3.0104,0;-.5,3.0104,0;-4.0739,7.9524,0;-4.5777,7.0886,0;-8.033,9.1038,0;-7.5292,9.9676,0;-4.9377,8.4562,0;-5.4416,7.5924,0;-7.1692,8.6,0;-6.6654,9.4638,0;-5.8016,8.96,0;-6.3054,8.0962,0;-3.4775,3.509,0;-3.9094,4.2596,0;-3.9005,5.7686,0;.433,4.2604,0;
Duplicates	CHEMBL5191893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191893.sdf