CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13790_p0 (11581)

Formula C₂₀H₂₁ClN₂O₄

MW 388.85

InChIKey BFUJHVVEMMWLHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.6677

PSA 51.24

MR 109.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.46189

PM7_Total_Energy_ev -4558.54522

PM7_Electronic_Energy_ev -33943.59284

PM7_Dipole_Debye 5.50597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 398.53

PM7_COSMO_Volue_cubic_ang 442.65

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.496727230375029

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

SMILES c1cc2c(cc1CN3CCN(CC3)C(=O)COc4ccc(cc4)Cl)OCO2

Canonical_SMILES Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2

InChI 1/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2

InChI_3D 1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2

AuxInfo 1/0/N:1,5,6,3,4,2,16,17,14,15,7,19,20,18,8,12,11,9,10,13,27,22,21,23,26,24,25/E:(2,3)(4,5)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;;;;s14;s15;;s8;s13;s13s14s15;s16s17s19;d13;s9s18;s10s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.0029,4.0167,0;-.0074,5.0224,0;-2.5953,-2.5001,0;-1.7278,-.9976,0;-3.4658,-1.9975,0;-2.5983,-.495,0;1.7333,4.0141,0;.8674,3.5126,0;.8672,5.5189,0;1.7386,5.0142,0;-1.7307,-1.9976,0;-3.4717,-.9924,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.0797,6.6076,0;.8674,2.5126,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.0781,6.5036,0;2.4881,5.6869,0;-.8647,-2.4976,0;-4.3378,-.4924,0;-.4356,3.7661,0;-.44,5.273,0;-2.5945,-3.0001,0;-1.2944,-.7482,0;-3.8981,-2.2488,0;-2.5968,.005,0;2.1658,3.7633,0;-.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;1.9764,7.0968,0;2.5555,6.7614,0;1.3674,2.5126,0;.3674,2.5126,0;.2514,-2.4306,0;-.2486,-1.5646,0;

Duplicates DB13790_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.sdf

Formula	C₂₀H₂₁ClN₂O₄
MW	388.85
InChIKey	BFUJHVVEMMWLHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.6677
PSA	51.24
MR	109.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.46189
PM7_Total_Energy_ev	-4558.54522
PM7_Electronic_Energy_ev	-33943.59284
PM7_Dipole_Debye	5.50597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	398.53
PM7_COSMO_Volue_cubic_ang	442.65
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.496727230375029
OPENEYE_Name	1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILES	c1cc2c(cc1CN3CCN(CC3)C(=O)COc4ccc(cc4)Cl)OCO2
Canonical_SMILES	Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
InChI	1/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChI_3D	1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
AuxInfo	1/0/N:1,5,6,3,4,2,16,17,14,15,7,19,20,18,8,12,11,9,10,13,27,22,21,23,26,24,25/E:(2,3)(4,5)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;;;;s14;s15;;s8;s13;s13s14s15;s16s17s19;d13;s9s18;s10s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.0029,4.0167,0;-.0074,5.0224,0;-2.5953,-2.5001,0;-1.7278,-.9976,0;-3.4658,-1.9975,0;-2.5983,-.495,0;1.7333,4.0141,0;.8674,3.5126,0;.8672,5.5189,0;1.7386,5.0142,0;-1.7307,-1.9976,0;-3.4717,-.9924,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.0797,6.6076,0;.8674,2.5126,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.0781,6.5036,0;2.4881,5.6869,0;-.8647,-2.4976,0;-4.3378,-.4924,0;-.4356,3.7661,0;-.44,5.273,0;-2.5945,-3.0001,0;-1.2944,-.7482,0;-3.8981,-2.2488,0;-2.5968,.005,0;2.1658,3.7633,0;-.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;1.9764,7.0968,0;2.5555,6.7614,0;1.3674,2.5126,0;.3674,2.5126,0;.2514,-2.4306,0;-.2486,-1.5646,0;
Duplicates	DB13790_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p0.sdf