CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01149_p7 (1348)

Formula C₂₅H₃₃ClN₅O₂

MW 471.02

InChIKey VRBKIVRKKCLPHA-CHLCSYAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.769

PSA 56.73

MR 140.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.03716

PM7_Total_Energy_ev -5296.83593

PM7_Electronic_Energy_ev -52776.02782

PM7_Dipole_Debye 8.7098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.453

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 435.53

PM7_COSMO_Volue_cubic_ang 586.96

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 11.453

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -7.5375

PM7_Electronigativity_ev 7.5375

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 7.255000159622015

OPENEYE_Name 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

SMILES c1ccc(cc1)OCCn2c(nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl)CC

Canonical_SMILES CCc1nn(c(=O)n1CCOc1ccccc1)CCC[NH+]1CCN(CC1)c1cccc(c1)Cl

InChI 1/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1/fC25H33ClN5O2/h28H/q+1

InChI_3D 1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,21,8,5,6,7,23,22,17,18,15,16,24,25,9,12,10,11,13,14,33,26,30,27,28,29,31,32/E:(4,5)(10,11)(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s15;s16;;s13s19;;s21;s21;;s24;d13;s10s15s16;s13s14s24;s14s22s26;s17s18s23;d14;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-8.5662,4.5369,0;-7.5954,4.2968,0;-8.8492,5.496,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-6.9006,5.0232,0;-8.1544,6.2224,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-7.1765,5.9897,0;-.0069,-3.0066,0;-2.806,6.6469,0;-3.1908,5.0756,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.9549,8.6413,0;-2.8804,7.6441,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-4.5424,6.2378,0;-5.5139,6.475,0;-1.9536,6.1211,0;.8674,-.4976,0;-3.571,6.0005,0;-2.1928,5.1454,0;.8674,1.5126,0;-3.7181,4.226,0;-6.4853,6.7123,0;-.8722,-3.5079,0;-8.9118,4.1756,0;-7.456,3.8166,0;-9.3351,5.614,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-6.4152,4.9031,0;-8.2959,6.702,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.4562,8.6785,0;-3.4535,8.6041,0;-2.9921,9.1399,0;-2.3818,7.6813,0;-3.3791,7.6069,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-4.6611,5.752,0;-4.4238,6.7235,0;-5.3952,6.9608,0;-5.6325,5.9893,0;1.1895,1.895,0;

Duplicates DB01149_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.sdf

Formula	C₂₅H₃₃ClN₅O₂
MW	471.02
InChIKey	VRBKIVRKKCLPHA-CHLCSYAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.769
PSA	56.73
MR	140.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.03716
PM7_Total_Energy_ev	-5296.83593
PM7_Electronic_Energy_ev	-52776.02782
PM7_Dipole_Debye	8.7098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.453
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	435.53
PM7_COSMO_Volue_cubic_ang	586.96
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	11.453
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-7.5375
PM7_Electronigativity_ev	7.5375
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	7.255000159622015
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILES	c1ccc(cc1)OCCn2c(nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl)CC
Canonical_SMILES	CCc1nn(c(=O)n1CCOc1ccccc1)CCC[NH+]1CCN(CC1)c1cccc(c1)Cl
InChI	1/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1/fC25H33ClN5O2/h28H/q+1
InChI_3D	1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,21,8,5,6,7,23,22,17,18,15,16,24,25,9,12,10,11,13,14,33,26,30,27,28,29,31,32/E:(4,5)(10,11)(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s15;s16;;s13s19;;s21;s21;;s24;d13;s10s15s16;s13s14s24;s14s22s26;s17s18s23;d14;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-8.5662,4.5369,0;-7.5954,4.2968,0;-8.8492,5.496,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-6.9006,5.0232,0;-8.1544,6.2224,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-7.1765,5.9897,0;-.0069,-3.0066,0;-2.806,6.6469,0;-3.1908,5.0756,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.9549,8.6413,0;-2.8804,7.6441,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-4.5424,6.2378,0;-5.5139,6.475,0;-1.9536,6.1211,0;.8674,-.4976,0;-3.571,6.0005,0;-2.1928,5.1454,0;.8674,1.5126,0;-3.7181,4.226,0;-6.4853,6.7123,0;-.8722,-3.5079,0;-8.9118,4.1756,0;-7.456,3.8166,0;-9.3351,5.614,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-6.4152,4.9031,0;-8.2959,6.702,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.4562,8.6785,0;-3.4535,8.6041,0;-2.9921,9.1399,0;-2.3818,7.6813,0;-3.3791,7.6069,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-4.6611,5.752,0;-4.4238,6.7235,0;-5.3952,6.9608,0;-5.6325,5.9893,0;1.1895,1.895,0;
Duplicates	DB01149_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p7.sdf