CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06996_s0_p0 (6336)

Formula C₁₉H₂₉N₅O₂

MW 359.47

InChIKey XFNMDMGNNKIXBT-FPTGWPNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.7804

PSA 125.3

MR 106.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.47623

PM7_Total_Energy_ev -4247.4774

PM7_Electronic_Energy_ev -35772.80449

PM7_Dipole_Debye 6.59698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 391.22

PM7_COSMO_Volue_cubic_ang 458.9

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.557363130395275

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

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

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

InChI 1/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/f/h21,23H,22H2

InChI_3D 1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1

AuxInfo 1/1/N:14,15,10,11,3,4,1,2,12,17,16,19,6,5,18,13,7,8,9,23,20,22,24,21,25,26/E:(1,2)(5,6)(7,8)(21,22)/F:m/E:(1,2)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;;s9s17;s14s15s17;w7;s9s12s13;s7;s18;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;s19;s20;s22;s22;s23;s23;s24;/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;-1.2355,4.2899,0;-.3687,3.7913,0;-2.1022,4.7886,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;.13,4.6581,0;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;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-2.3516,4.3552,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB06996_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.sdf

Formula	C₁₉H₂₉N₅O₂
MW	359.47
InChIKey	XFNMDMGNNKIXBT-FPTGWPNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.7804
PSA	125.3
MR	106.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.47623
PM7_Total_Energy_ev	-4247.4774
PM7_Electronic_Energy_ev	-35772.80449
PM7_Dipole_Debye	6.59698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	391.22
PM7_COSMO_Volue_cubic_ang	458.9
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.557363130395275
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-4-methyl-pentanoyl]-~{N}-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)C(CC(C)C)N
Canonical_SMILES	CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)N)C
InChI	1/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/f/h21,23H,22H2
InChI_3D	1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
AuxInfo	1/1/N:14,15,10,11,3,4,1,2,12,17,16,19,6,5,18,13,7,8,9,23,20,22,24,21,25,26/E:(1,2)(5,6)(7,8)(21,22)/F:m/E:(1,2)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;;s9s17;s14s15s17;w7;s9s12s13;s7;s18;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;s19;s20;s22;s22;s23;s23;s24;/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;-1.2355,4.2899,0;-.3687,3.7913,0;-2.1022,4.7886,0;4.8139,-3.3911,0;.5008,1.5426,0;6.3148,-2.5266,0;.13,4.6581,0;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;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-2.3516,4.3552,0;5.0634,-3.8243,0;6.5653,-2.0939,0;6.5643,-2.9599,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB06996_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p0.sdf