CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12661_p7 (10439)

Formula C₂₀H₃₀N₅O₃

MW 388.49

InChIKey ICMGLRUYEQNHPF-LEAGYNRUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.0069

PSA 72.94

MR 119.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.1628

PM7_Total_Energy_ev -4671.41849

PM7_Electronic_Energy_ev -42210.71611

PM7_Dipole_Debye 13.37157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 390.85

PM7_COSMO_Volue_cubic_ang 489.57

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 7.102075983394583

OPENEYE_Name 6-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCNc3cc(=O)n(c(=O)n3C)C)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCNc1cc(=O)n(c(=O)n1C)C

InChI 1/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3/p+1/fC20H30N5O3/h24H/q+1

InChI_3D 1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3/p+1

AuxInfo 1/1/N:15,16,17,1,2,18,3,4,20,19,13,14,11,12,7,5,6,8,9,10,25,22,23,24,21,26,27,28/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;;;s18;s18;s5s11s12;s8s10s15;s9s10s16;s13s14s19;s8s20;d9;d10;s6s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;s24;/rC:-7.3173,-4.8356,0;-6.6753,-5.6023,0;-6.9797,-3.8943,0;-5.6857,-5.4259,0;-5.9901,-3.7179,0;-5.3381,-4.4828,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.6682,-2.6009,0;-6.3012,-2.0154,0;-4.329,-1.6547,0;-5.962,-1.0693,0;.8674,2.5126,0;2.6001,-.5012,0;-2.971,-4.9406,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-5.6526,-2.7765,0;.8674,1.5126,0;1.7348,0,0;-4.9742,-.8843,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6152,-4.1757,0;-7.8095,-4.9234,0;-6.8461,-6.0723,0;-7.3024,-3.5123,0;-5.3647,-5.8093,0;-.4327,-.2506,0;-4.6667,-3.1009,0;-4.1754,-2.6858,0;-6.7356,-1.7679,0;-6.62,-2.4005,0;-3.8952,-1.9035,0;-4.008,-1.2714,0;-5.9663,-.5693,0;-6.455,-.9858,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.3534,-5.2627,0;-2.5886,-4.6185,0;-2.6489,-5.323,0;-2.3454,.0653,0;-2.8479,.9299,0;-3.7124,.4274,0;-3.2099,-.4372,0;-1.9833,1.4324,0;-1.4808,.5678,0;-.8689,2.0026,0;-5.1484,-.4156,0;

Duplicates DB12661_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.sdf

Formula	C₂₀H₃₀N₅O₃
MW	388.49
InChIKey	ICMGLRUYEQNHPF-LEAGYNRUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.0069
PSA	72.94
MR	119.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.1628
PM7_Total_Energy_ev	-4671.41849
PM7_Electronic_Energy_ev	-42210.71611
PM7_Dipole_Debye	13.37157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	390.85
PM7_COSMO_Volue_cubic_ang	489.57
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	7.102075983394583
OPENEYE_Name	6-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCNc3cc(=O)n(c(=O)n3C)C)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCNc1cc(=O)n(c(=O)n1C)C
InChI	1/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3/p+1/fC20H30N5O3/h24H/q+1
InChI_3D	1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3/p+1
AuxInfo	1/1/N:15,16,17,1,2,18,3,4,20,19,13,14,11,12,7,5,6,8,9,10,25,22,23,24,21,26,27,28/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;;;s18;s18;s5s11s12;s8s10s15;s9s10s16;s13s14s19;s8s20;d9;d10;s6s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;s24;/rC:-7.3173,-4.8356,0;-6.6753,-5.6023,0;-6.9797,-3.8943,0;-5.6857,-5.4259,0;-5.9901,-3.7179,0;-5.3381,-4.4828,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.6682,-2.6009,0;-6.3012,-2.0154,0;-4.329,-1.6547,0;-5.962,-1.0693,0;.8674,2.5126,0;2.6001,-.5012,0;-2.971,-4.9406,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-5.6526,-2.7765,0;.8674,1.5126,0;1.7348,0,0;-4.9742,-.8843,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6152,-4.1757,0;-7.8095,-4.9234,0;-6.8461,-6.0723,0;-7.3024,-3.5123,0;-5.3647,-5.8093,0;-.4327,-.2506,0;-4.6667,-3.1009,0;-4.1754,-2.6858,0;-6.7356,-1.7679,0;-6.62,-2.4005,0;-3.8952,-1.9035,0;-4.008,-1.2714,0;-5.9663,-.5693,0;-6.455,-.9858,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.3534,-5.2627,0;-2.5886,-4.6185,0;-2.6489,-5.323,0;-2.3454,.0653,0;-2.8479,.9299,0;-3.7124,.4274,0;-3.2099,-.4372,0;-1.9833,1.4324,0;-1.4808,.5678,0;-.8689,2.0026,0;-5.1484,-.4156,0;
Duplicates	DB12661_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p7.sdf