CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06929_s0_p0 (6258)

Formula C₁₇H₂₄N₄O₂

MW 316.4

InChIKey RYAZZWWVNUWKNB-QKCFWBJXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

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 0.6

logP 2.5068

PSA 99.28

MR 93.8338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.29469

PM7_Total_Energy_ev -3748.09799

PM7_Electronic_Energy_ev -28806.86124

PM7_Dipole_Debye 8.54274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 357.57

PM7_COSMO_Volue_cubic_ang 396.4

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 2.5222628772407534

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

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

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

InChI 1/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/f/h18,20H,19H2

InChI_3D 1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1

AuxInfo 1/1/N:14,17,10,16,11,3,4,1,2,12,15,6,5,13,9,7,8,18,20,21,19,23,22/E:(6,7)(8,9)(18,19)/F:m/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s9;s14s16;w7;s9s12s13;s7;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;/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;-2.1022,4.7886,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;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;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;

Duplicates DB06929_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.sdf

Formula	C₁₇H₂₄N₄O₂
MW	316.4
InChIKey	RYAZZWWVNUWKNB-QKCFWBJXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
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	0.6
logP	2.5068
PSA	99.28
MR	93.8338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.29469
PM7_Total_Energy_ev	-3748.09799
PM7_Electronic_Energy_ev	-28806.86124
PM7_Dipole_Debye	8.54274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	357.57
PM7_COSMO_Volue_cubic_ang	396.4
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	2.5222628772407534
OPENEYE_Name	(2~{S})-1-butanoyl-~{N}-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CCC
Canonical_SMILES	CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N
InChI	1/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/f/h18,20H,19H2
InChI_3D	1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
AuxInfo	1/1/N:14,17,10,16,11,3,4,1,2,12,15,6,5,13,9,7,8,18,20,21,19,23,22/E:(6,7)(8,9)(18,19)/F:m/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s9;s14s16;w7;s9s12s13;s7;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;/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;-2.1022,4.7886,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;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;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;3.0647,2.249,0;
Duplicates	DB06929_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06929_s0_p0.sdf