CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06397_s0 (5819)

Formula C₁₅H₁₆N₄O₂

MW 284.32

InChIKey KTXBOOWDLPUROC-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.8067

PSA 83.98

MR 77.1594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.34604

PM7_Total_Energy_ev -3393.70188

PM7_Electronic_Energy_ev -23733.77663

PM7_Dipole_Debye 3.65449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 308.96

PM7_COSMO_Volue_cubic_ang 340.09

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.3475

PM7_Electronigativity_ev 5.3475

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.3693597560975608

OPENEYE_Name ~{N}-[(2~{S})-2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NCC(C)NC(=O)c2cccnc2

Canonical_SMILES C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1

InChI 1/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/f/h18-19H

InChI_3D 1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,14,7,8,15,9,10,11,12,16,17,18,19,20,21/F:m/rA:37cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;;;s13s14;d5s7;d6s8;s11s14;s12s15;d11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s18;s19;/rC:-.8675,.4975,0;7.2552,3.8489,0;;6.2552,3.846,0;-.8675,1.5027,0;7.7578,2.9784,0;.8675,1.5027,0;6.2553,2.1109,0;.8675,.4975,0;5.7527,2.9814,0;2.3818,-.3797,0;4.7527,2.9829,0;3.2529,3.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;7.2604,2.105,0;3.2485,.119,0;4.2514,2.1176,0;2.3803,-1.3797,0;4.2539,3.8496,0;-1.3001,.2469,0;7.5046,4.2823,0;0,-.5,0;6.0052,4.2791,0;-1.3012,1.7514,0;8.2578,2.9799,0;1.3012,1.7514,0;6.004,1.6786,0;2.7529,3.1198,0;3.7529,3.1183,0;3.2536,3.619,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.6812,-.1316,0;4.5008,1.6842,0;

Duplicates DB06397_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.sdf

Formula	C₁₅H₁₆N₄O₂
MW	284.32
InChIKey	KTXBOOWDLPUROC-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.8067
PSA	83.98
MR	77.1594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.34604
PM7_Total_Energy_ev	-3393.70188
PM7_Electronic_Energy_ev	-23733.77663
PM7_Dipole_Debye	3.65449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	308.96
PM7_COSMO_Volue_cubic_ang	340.09
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.3475
PM7_Electronigativity_ev	5.3475
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.3693597560975608
OPENEYE_Name	~{N}-[(2~{S})-2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NCC(C)NC(=O)c2cccnc2
Canonical_SMILES	C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1
InChI	1/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/f/h18-19H
InChI_3D	1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,14,7,8,15,9,10,11,12,16,17,18,19,20,21/F:m/rA:37cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;;;s13s14;d5s7;d6s8;s11s14;s12s15;d11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s18;s19;/rC:-.8675,.4975,0;7.2552,3.8489,0;;6.2552,3.846,0;-.8675,1.5027,0;7.7578,2.9784,0;.8675,1.5027,0;6.2553,2.1109,0;.8675,.4975,0;5.7527,2.9814,0;2.3818,-.3797,0;4.7527,2.9829,0;3.2529,3.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;7.2604,2.105,0;3.2485,.119,0;4.2514,2.1176,0;2.3803,-1.3797,0;4.2539,3.8496,0;-1.3001,.2469,0;7.5046,4.2823,0;0,-.5,0;6.0052,4.2791,0;-1.3012,1.7514,0;8.2578,2.9799,0;1.3012,1.7514,0;6.004,1.6786,0;2.7529,3.1198,0;3.7529,3.1183,0;3.2536,3.619,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.6812,-.1316,0;4.5008,1.6842,0;
Duplicates	DB06397_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06397_s0.sdf