CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197139 (2539991)

Formula C₂₂H₂₂N₄O₃

MW 390.44

InChIKey SIBDGNTYRQIIGV-BQYZHPQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.3945

PSA 113.32

MR 112.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.08109

PM7_Total_Energy_ev -4630.57374

PM7_Electronic_Energy_ev -38190.61398

PM7_Dipole_Debye 6.64861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 408.58

PM7_COSMO_Volue_cubic_ang 470.92

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.605742065507173

OPENEYE_Name 5-(allophanoylamino)-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)NC(=O)NC(=O)N

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C)NC(=O)N

InChI 1/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/f/h24-26H,23H2

InChI_3D 1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,6,5,7,8,9,10,15,22,11,16,14,12,13,17,18,19,23,25,24,26,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;;;s15;;s14s21;s18;s16s19;s17s22;s18s19;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3215,7.2683,0;3.4504,7.7698,0;2.5847,6.2662,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3199,6.2683,0;2.5776,7.2714,0;3.4585,4.7647,0;.8419,10.2692,0;1.7097,8.7703,0;5.1865,5.7693,0;3.5965,3.2651,0;2.5965,3.2624,0;-.0248,10.7682,0;1.7109,7.7703,0;2.5939,4.2624,0;.8431,9.2692,0;4.3259,4.267,0;1.7073,10.7703,0;2.5751,9.2714,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.7546,7.5182,0;3.4513,8.2698,0;2.1528,6.0144,0;5.436,6.2027,0;4.937,5.336,0;5.6198,5.5199,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;2.0965,3.2611,0;-.0254,11.2682,0;-.4575,10.5177,0;1.2782,7.5198,0;2.1602,4.5112,0;.4104,9.0187,0;

Duplicates CHEMBL5197139

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.sdf

Formula	C₂₂H₂₂N₄O₃
MW	390.44
InChIKey	SIBDGNTYRQIIGV-BQYZHPQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.3945
PSA	113.32
MR	112.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.08109
PM7_Total_Energy_ev	-4630.57374
PM7_Electronic_Energy_ev	-38190.61398
PM7_Dipole_Debye	6.64861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	408.58
PM7_COSMO_Volue_cubic_ang	470.92
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.605742065507173
OPENEYE_Name	5-(allophanoylamino)-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)NC(=O)NC(=O)N
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C)NC(=O)N
InChI	1/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/f/h24-26H,23H2
InChI_3D	1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,6,5,7,8,9,10,15,22,11,16,14,12,13,17,18,19,23,25,24,26,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;;;s15;;s14s21;s18;s16s19;s17s22;s18s19;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3215,7.2683,0;3.4504,7.7698,0;2.5847,6.2662,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3199,6.2683,0;2.5776,7.2714,0;3.4585,4.7647,0;.8419,10.2692,0;1.7097,8.7703,0;5.1865,5.7693,0;3.5965,3.2651,0;2.5965,3.2624,0;-.0248,10.7682,0;1.7109,7.7703,0;2.5939,4.2624,0;.8431,9.2692,0;4.3259,4.267,0;1.7073,10.7703,0;2.5751,9.2714,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.7546,7.5182,0;3.4513,8.2698,0;2.1528,6.0144,0;5.436,6.2027,0;4.937,5.336,0;5.6198,5.5199,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;2.0965,3.2611,0;-.0254,11.2682,0;-.4575,10.5177,0;1.2782,7.5198,0;2.1602,4.5112,0;.4104,9.0187,0;
Duplicates	CHEMBL5197139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197139.sdf