CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06947_s0_p0 (6278)

Formula C₁₇H₂₅N₅O₂

MW 331.42

InChIKey YHAMQFKGUUSJMU-RNECZCFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

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 -0.23

logP 2.1443

PSA 125.3

MR 96.5412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.9362

PM7_Total_Energy_ev -3947.56079

PM7_Electronic_Energy_ev -32613.45943

PM7_Dipole_Debye 5.22727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 337.97

PM7_COSMO_Volue_cubic_ang 419.67

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.730043333333333

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

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

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

InChI 1/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/f/h19,21H,20H2

InChI_3D 1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14-/m1/s1

AuxInfo 1/1/N:14,16,10,11,3,4,1,2,12,15,6,5,17,13,7,8,9,21,18,20,22,19,23,24/E:(5,6)(7,8)(19,20)/F:m/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s14;s9s16;w7;s9s12s13;s7;s17;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;/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;-1.2355,4.2899,0;-.3687,3.7913,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;2.88,.7001,0;3.7466,1.1992,0;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;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 DB06947_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.sdf

Formula	C₁₇H₂₅N₅O₂
MW	331.42
InChIKey	YHAMQFKGUUSJMU-RNECZCFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
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	-0.23
logP	2.1443
PSA	125.3
MR	96.5412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.9362
PM7_Total_Energy_ev	-3947.56079
PM7_Electronic_Energy_ev	-32613.45943
PM7_Dipole_Debye	5.22727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	337.97
PM7_COSMO_Volue_cubic_ang	419.67
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.730043333333333
OPENEYE_Name	(2~{R})-1-[(2~{R})-2-aminobutanoyl]-~{N}-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)C(CC)N
Canonical_SMILES	CC[C@H](C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(cc1)C(=N)N)N
InChI	1/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/f/h19,21H,20H2
InChI_3D	1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14-/m1/s1
AuxInfo	1/1/N:14,16,10,11,3,4,1,2,12,15,6,5,17,13,7,8,9,21,18,20,22,19,23,24/E:(5,6)(7,8)(19,20)/F:m/E:(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;s6;s14;s9s16;w7;s9s12s13;s7;s17;s8s15;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;/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;-1.2355,4.2899,0;-.3687,3.7913,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;2.88,.7001,0;3.7466,1.1992,0;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;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	DB06947_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06947_s0_p0.sdf