CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194907 (2537562)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey QASVOZNRTMBUBO-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.8068

PSA 70.23

MR 94.8716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.57693

PM7_Total_Energy_ev -3793.38432

PM7_Electronic_Energy_ev -27106.27892

PM7_Dipole_Debye 4.93761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 385.91

PM7_COSMO_Volue_cubic_ang 411.47

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.0808482658959537

OPENEYE_Name ~{N}-[[4-[4-(propylaminocarbamoyl)phenyl]phenyl]methyl]acetamide

SMILES c1cc(ccc1c2ccc(cc2)CNC(=O)C)C(=O)NNCCC

Canonical_SMILES CCCNNC(=O)c1ccc(cc1)c1ccc(cc1)CNC(=O)C

InChI 1/C19H23N3O2/c1-3-12-21-22-19(24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)13-20-14(2)23/h4-11,21H,3,12-13H2,1-2H3,(H,20,23)(H,22,24)/f/h20,22H

InChI_3D 1S/C19H23N3O2/c1-3-12-21-22-19(24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)13-20-14(2)23/h4-11,21H,3,12-13H2,1-2H3,(H,20,23)(H,22,24)

AuxInfo 1/1/N:16,15,18,7,8,3,4,1,2,5,6,19,17,14,12,10,9,11,13,21,22,20,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;s14;;s12;s16;s18;s13;s14s17;s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-5.5104,0;-.866,-6.5104,0;-3.4641,6.0104,0;0,-4.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-5.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-.366,-6.5104,0;-1.366,-6.5104,0;-.866,-7.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-3.8971,6.2604,0;-.5,-4.0104,0;.5,-4.0104,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-1.299,3.2604,0;.433,-5.2604,0;-.433,4.7604,0;

Duplicates CHEMBL5194907

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	QASVOZNRTMBUBO-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.8068
PSA	70.23
MR	94.8716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.57693
PM7_Total_Energy_ev	-3793.38432
PM7_Electronic_Energy_ev	-27106.27892
PM7_Dipole_Debye	4.93761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	385.91
PM7_COSMO_Volue_cubic_ang	411.47
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.0808482658959537
OPENEYE_Name	~{N}-[[4-[4-(propylaminocarbamoyl)phenyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1c2ccc(cc2)CNC(=O)C)C(=O)NNCCC
Canonical_SMILES	CCCNNC(=O)c1ccc(cc1)c1ccc(cc1)CNC(=O)C
InChI	1/C19H23N3O2/c1-3-12-21-22-19(24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)13-20-14(2)23/h4-11,21H,3,12-13H2,1-2H3,(H,20,23)(H,22,24)/f/h20,22H
InChI_3D	1S/C19H23N3O2/c1-3-12-21-22-19(24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)13-20-14(2)23/h4-11,21H,3,12-13H2,1-2H3,(H,20,23)(H,22,24)
AuxInfo	1/1/N:16,15,18,7,8,3,4,1,2,5,6,19,17,14,12,10,9,11,13,21,22,20,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;s14;;s12;s16;s18;s13;s14s17;s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-5.5104,0;-.866,-6.5104,0;-3.4641,6.0104,0;0,-4.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-5.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-.366,-6.5104,0;-1.366,-6.5104,0;-.866,-7.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-3.8971,6.2604,0;-.5,-4.0104,0;.5,-4.0104,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-1.299,3.2604,0;.433,-5.2604,0;-.433,4.7604,0;
Duplicates	CHEMBL5194907
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194907.sdf