CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16955 (13241)

Formula C₂₀H₂₅N₃O₂

MW 339.44

InChIKey VOPDXHFYDJAYNS-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.5512

PSA 84.22

MR 101.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.2475

PM7_Total_Energy_ev -3944.25248

PM7_Electronic_Energy_ev -34253.39777

PM7_Dipole_Debye 4.23481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.052

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 331.04

PM7_COSMO_Volue_cubic_ang 436.46

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.052

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.247952669589889

OPENEYE_Name ~{N}-[6-(2-aminoanilino)-6-oxo-hexyl]-4-methyl-benzamide

SMILES c1ccc(c(c1)N)NC(=O)CCCCCNC(=O)c2ccc(cc2)C

Canonical_SMILES O=C(Nc1ccccc1N)CCCCCNC(=O)c1ccc(cc1)C

InChI 1/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)/f/h22-23H

InChI_3D 1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)

AuxInfo 1/1/N:15,18,17,1,2,19,7,8,16,5,6,3,4,20,10,9,11,12,14,13,21,23,22,25,24/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s10;s14;s16;s17;s18;s19;s11;s12s14;s13s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;-2.5996,11.5079,0;-.8646,11.5079,0;-2.5996,12.5131,0;-.8646,12.5131,0;.8675,.4975,0;-.8675,1.5027,0;-1.7321,11.0104,0;-1.7321,13.0208,0;.8675,1.5027,0;0,2.0104,0;-1.7321,10.0104,0;-.866,3.5104,0;-1.7321,14.0208,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;1.735,2.0001,0;0,3.0104,0;-.866,9.5104,0;-2.5981,9.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0322,11.2573,0;-.4319,11.2573,0;-3.0333,12.7618,0;-.4308,12.7618,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.2321,14.0208,0;-1.2321,14.0208,0;-1.7321,14.5208,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;-.433,9.7604,0;

Duplicates DB16955

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.sdf

Formula	C₂₀H₂₅N₃O₂
MW	339.44
InChIKey	VOPDXHFYDJAYNS-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.5512
PSA	84.22
MR	101.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.2475
PM7_Total_Energy_ev	-3944.25248
PM7_Electronic_Energy_ev	-34253.39777
PM7_Dipole_Debye	4.23481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.052
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	331.04
PM7_COSMO_Volue_cubic_ang	436.46
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.052
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.247952669589889
OPENEYE_Name	~{N}-[6-(2-aminoanilino)-6-oxo-hexyl]-4-methyl-benzamide
SMILES	c1ccc(c(c1)N)NC(=O)CCCCCNC(=O)c2ccc(cc2)C
Canonical_SMILES	O=C(Nc1ccccc1N)CCCCCNC(=O)c1ccc(cc1)C
InChI	1/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)/f/h22-23H
InChI_3D	1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
AuxInfo	1/1/N:15,18,17,1,2,19,7,8,16,5,6,3,4,20,10,9,11,12,14,13,21,23,22,25,24/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s10;s14;s16;s17;s18;s19;s11;s12s14;s13s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;-2.5996,11.5079,0;-.8646,11.5079,0;-2.5996,12.5131,0;-.8646,12.5131,0;.8675,.4975,0;-.8675,1.5027,0;-1.7321,11.0104,0;-1.7321,13.0208,0;.8675,1.5027,0;0,2.0104,0;-1.7321,10.0104,0;-.866,3.5104,0;-1.7321,14.0208,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;1.735,2.0001,0;0,3.0104,0;-.866,9.5104,0;-2.5981,9.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0322,11.2573,0;-.4319,11.2573,0;-3.0333,12.7618,0;-.4308,12.7618,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.2321,14.0208,0;-1.2321,14.0208,0;-1.7321,14.5208,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;-.433,9.7604,0;
Duplicates	DB16955
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16955.sdf