CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06936_s0_p0 (6264)

Formula C₁₉H₂₈N₄O₂

MW 344.46

InChIKey AEKJCSNKYXWOAQ-AXPCQCINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.1429

PSA 99.28

MR 103.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.66836

PM7_Total_Energy_ev -4048.02121

PM7_Electronic_Energy_ev -32775.09899

PM7_Dipole_Debye 8.53577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 394.34

PM7_COSMO_Volue_cubic_ang 441.46

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 2.517165087918321

OPENEYE_Name (2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CCC(C)C

Canonical_SMILES CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C

InChI 1/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/f/h20,22H,21H2

InChI_3D 1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1

AuxInfo 1/1/N:14,15,10,11,18,3,4,1,2,17,12,16,19,6,5,13,9,7,8,20,22,23,21,25,24/E:(1,2)(6,7)(8,9)(20,21)/F:m/E:(1,2)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;s9;s17;s14s15s18;w7;s9s12s13;s7;s8s16;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;/rC:3.8157,-1.6609,0;5.3192,-.7949,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;-2.1022,4.7886,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;2.88,.7001,0;3.7466,1.1992,0;-.1193,4.2247,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;-2.3516,4.3552,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;

Duplicates DB06936_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.sdf

Formula	C₁₉H₂₈N₄O₂
MW	344.46
InChIKey	AEKJCSNKYXWOAQ-AXPCQCINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.1429
PSA	99.28
MR	103.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.66836
PM7_Total_Energy_ev	-4048.02121
PM7_Electronic_Energy_ev	-32775.09899
PM7_Dipole_Debye	8.53577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	394.34
PM7_COSMO_Volue_cubic_ang	441.46
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	2.517165087918321
OPENEYE_Name	(2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CCC(C)C
Canonical_SMILES	CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C
InChI	1/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/f/h20,22H,21H2
InChI_3D	1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
AuxInfo	1/1/N:14,15,10,11,18,3,4,1,2,17,12,16,19,6,5,13,9,7,8,20,22,23,21,25,24/E:(1,2)(6,7)(8,9)(20,21)/F:m/E:(1,2)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;s9;s17;s14s15s18;w7;s9s12s13;s7;s8s16;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;/rC:3.8157,-1.6609,0;5.3192,-.7949,0;3.314,-.7898,0;4.8175,.0761,0;4.8157,-1.659,0;3.8124,.0831,0;5.3148,-2.5256,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;-2.1022,4.7886,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5659,-2.094,0;5.8192,-.7962,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;2.88,.7001,0;3.7466,1.1992,0;-.1193,4.2247,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;-2.3516,4.3552,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;
Duplicates	DB06936_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06936_s0_p0.sdf