CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12478_p7 (10243)

Formula C₁₆H₁₉N₄O₂

MW 299.35

InChIKey OQDPVLVUJFGPGQ-ZMICIKJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.7446

PSA 51.92

MR 89.8047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.62521

PM7_Total_Energy_ev -3548.77176

PM7_Electronic_Energy_ev -25845.80293

PM7_Dipole_Debye 3.33606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 318.39

PM7_COSMO_Volue_cubic_ang 353.09

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -8.011

PM7_Electronigativity_ev 8.011

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 8.117394510498356

OPENEYE_Name 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyrimidine

SMILES c1cc2c(cc1C[NH+]3CCN(CC3)c4ncccn4)OCO2

Canonical_SMILES c1cnc(nc1)N1CC[NH+](CC1)Cc1ccc2c(c1)OCO2

InChI 1/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2/p+1/fC16H19N4O2/h19H/q+1

InChI_3D 1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2/p+1

AuxInfo 1/1/N:3,1,2,5,6,13,14,11,12,4,16,15,7,8,9,10,17,18,20,19,21,22/E:(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;;;;s11;s12;;s7;s5d10;d6s10;s10s11s12;s13s14s16;s8s15;s9s15;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:4.6444,5.8579,0;4.9851,6.8041,0;;6.2745,5.2601,0;0,1.0051,0;.8674,-.4976,0;5.2891,5.0859,0;5.9769,6.9707,0;6.6224,6.1976,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.4893,7.5775,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;6.5127,7.8233,0;7.5571,6.5726,0;4.152,5.7708,0;4.6646,7.1879,0;-.4327,-.2506,0;6.5947,4.8761,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;7.56,8.0725,0;7.9889,7.5589,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;

Duplicates DB12478_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.sdf

Formula	C₁₆H₁₉N₄O₂
MW	299.35
InChIKey	OQDPVLVUJFGPGQ-ZMICIKJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.7446
PSA	51.92
MR	89.8047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.62521
PM7_Total_Energy_ev	-3548.77176
PM7_Electronic_Energy_ev	-25845.80293
PM7_Dipole_Debye	3.33606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	318.39
PM7_COSMO_Volue_cubic_ang	353.09
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-8.011
PM7_Electronigativity_ev	8.011
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	8.117394510498356
OPENEYE_Name	2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyrimidine
SMILES	c1cc2c(cc1C[NH+]3CCN(CC3)c4ncccn4)OCO2
Canonical_SMILES	c1cnc(nc1)N1CC[NH+](CC1)Cc1ccc2c(c1)OCO2
InChI	1/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2/p+1/fC16H19N4O2/h19H/q+1
InChI_3D	1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2/p+1
AuxInfo	1/1/N:3,1,2,5,6,13,14,11,12,4,16,15,7,8,9,10,17,18,20,19,21,22/E:(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;;;;s11;s12;;s7;s5d10;d6s10;s10s11s12;s13s14s16;s8s15;s9s15;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:4.6444,5.8579,0;4.9851,6.8041,0;;6.2745,5.2601,0;0,1.0051,0;.8674,-.4976,0;5.2891,5.0859,0;5.9769,6.9707,0;6.6224,6.1976,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.4893,7.5775,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;6.5127,7.8233,0;7.5571,6.5726,0;4.152,5.7708,0;4.6646,7.1879,0;-.4327,-.2506,0;6.5947,4.8761,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;7.56,8.0725,0;7.9889,7.5589,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;
Duplicates	DB12478_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p7.sdf