CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01938_p0 (2173)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey DKDILZBBFKZMRO-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.8447

PSA 83.8

MR 82.4078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.21405

PM7_Total_Energy_ev -3220.7593

PM7_Electronic_Energy_ev -22958.05657

PM7_Dipole_Debye 3.28986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 302.32

PM7_COSMO_Volue_cubic_ang 340.06

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.847998737864078

OPENEYE_Name (2~{R})-2-amino-3-(1~{H}-imidazol-5-yl)-~{N}-(2-naphthyl)propanamide

SMILES c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N

Canonical_SMILES O=C([C@@H](Cc1cnc[nH]1)N)Nc1ccc2c(c1)cccc2

InChI 1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/f/h19-20H

InChI_3D 1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,8,9,10,11,12,13,16,14,19,17,18,20,21/F:m/rA:37cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;;s13;s14s15;s8d9;s9s13;s16;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s19;s19;s20;/rC:-7.9276,3.4236,0;-7.1802,4.0967,0;-7.7166,2.4456,0;-6.2221,3.7916,0;-6.5558,1.155,0;-5.6005,.8431,0;-5.063,2.5029,0;;1.3131,.9519,0;-6.7651,2.1328,0;-6.0186,2.8068,0;-4.8541,1.5171,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-8.4033,3.5774,0;-7.2857,4.5854,0;-8.0883,2.1111,0;-5.8506,4.1262,0;-6.9273,.8204,0;-5.4966,.354,0;-4.6923,2.8385,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-2.2349,2.8918,0;-1.4112,2.6245,0;-3.7988,.7194,0;

Duplicates DB01938_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	DKDILZBBFKZMRO-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.8447
PSA	83.8
MR	82.4078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.21405
PM7_Total_Energy_ev	-3220.7593
PM7_Electronic_Energy_ev	-22958.05657
PM7_Dipole_Debye	3.28986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	302.32
PM7_COSMO_Volue_cubic_ang	340.06
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.847998737864078
OPENEYE_Name	(2~{R})-2-amino-3-(1~{H}-imidazol-5-yl)-~{N}-(2-naphthyl)propanamide
SMILES	c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N
Canonical_SMILES	O=C([C@@H](Cc1cnc[nH]1)N)Nc1ccc2c(c1)cccc2
InChI	1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/f/h19-20H
InChI_3D	1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,8,9,10,11,12,13,16,14,19,17,18,20,21/F:m/rA:37cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;;s13;s14s15;s8d9;s9s13;s16;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s19;s19;s20;/rC:-7.9276,3.4236,0;-7.1802,4.0967,0;-7.7166,2.4456,0;-6.2221,3.7916,0;-6.5558,1.155,0;-5.6005,.8431,0;-5.063,2.5029,0;;1.3131,.9519,0;-6.7651,2.1328,0;-6.0186,2.8068,0;-4.8541,1.5171,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-8.4033,3.5774,0;-7.2857,4.5854,0;-8.0883,2.1111,0;-5.8506,4.1262,0;-6.9273,.8204,0;-5.4966,.354,0;-4.6923,2.8385,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-2.2349,2.8918,0;-1.4112,2.6245,0;-3.7988,.7194,0;
Duplicates	DB01938_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p0.sdf