CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01149_p0 (1347)

Formula C₂₅H₃₂ClN₅O₂

MW 470.01

InChIKey VRBKIVRKKCLPHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.5548

PSA 55.53

MR 140.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.50767

PM7_Total_Energy_ev -5289.45108

PM7_Electronic_Energy_ev -52094.81364

PM7_Dipole_Debye 3.12093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 435.07

PM7_COSMO_Volue_cubic_ang 585.46

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.1255

PM7_Electronigativity_ev 4.1255

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.0637504850248574

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

SMILES c1ccc(cc1)OCCn2c(nn(c2=O)CCCN3CCN(CC3)c4cccc(c4)Cl)CC

Canonical_SMILES CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.7733,9.779,0;-2.9642,9.1912,0;-4.6892,9.3775,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-3.0721,8.1919,0;-4.7971,8.3781,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-3.9891,7.7802,0;-.0069,-3.0066,0;-1.676,4.0143,0;-.7222,5.3208,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2972,2.8431,0;-2.4866,3.4287,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;-2.4818,5.6058,0;-3.2891,6.1959,0;-.7246,3.701,0;.8674,-.4976,0;-1.6744,5.0158,0;-.1326,4.5126,0;.8674,1.5126,0;-.4121,6.2715,0;-4.0965,6.786,0;-.8722,-3.5079,0;-3.7196,10.2761,0;-2.5072,9.394,0;-5.0924,9.6731,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-2.6676,7.898,0;-5.255,8.1774,0;.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;-3.0044,2.4378,0;-3.59,3.2484,0;-3.7025,2.5503,0;-2.1938,3.0234,0;-2.7794,3.834,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,4.5126,0;.8674,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.1867,6.0095,0;-2.7768,5.2022,0;-3.5842,5.7922,0;-2.9941,6.5996,0;

Duplicates DB01149_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.sdf

Formula	C₂₅H₃₂ClN₅O₂
MW	470.01
InChIKey	VRBKIVRKKCLPHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.5548
PSA	55.53
MR	140.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.50767
PM7_Total_Energy_ev	-5289.45108
PM7_Electronic_Energy_ev	-52094.81364
PM7_Dipole_Debye	3.12093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	435.07
PM7_COSMO_Volue_cubic_ang	585.46
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.1255
PM7_Electronigativity_ev	4.1255
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.0637504850248574
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILES	c1ccc(cc1)OCCn2c(nn(c2=O)CCCN3CCN(CC3)c4cccc(c4)Cl)CC
Canonical_SMILES	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.7733,9.779,0;-2.9642,9.1912,0;-4.6892,9.3775,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-3.0721,8.1919,0;-4.7971,8.3781,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-3.9891,7.7802,0;-.0069,-3.0066,0;-1.676,4.0143,0;-.7222,5.3208,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2972,2.8431,0;-2.4866,3.4287,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;-2.4818,5.6058,0;-3.2891,6.1959,0;-.7246,3.701,0;.8674,-.4976,0;-1.6744,5.0158,0;-.1326,4.5126,0;.8674,1.5126,0;-.4121,6.2715,0;-4.0965,6.786,0;-.8722,-3.5079,0;-3.7196,10.2761,0;-2.5072,9.394,0;-5.0924,9.6731,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-2.6676,7.898,0;-5.255,8.1774,0;.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;-3.0044,2.4378,0;-3.59,3.2484,0;-3.7025,2.5503,0;-2.1938,3.0234,0;-2.7794,3.834,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,4.5126,0;.8674,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.1867,6.0095,0;-2.7768,5.2022,0;-3.5842,5.7922,0;-2.9941,6.5996,0;
Duplicates	DB01149_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01149_p0.sdf