CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13790_p7 (11582)

Formula C₂₀H₂₂ClN₂O₄

MW 389.86

InChIKey BFUJHVVEMMWLHC-YOYMKMIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.8819

PSA 52.44

MR 110.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.69527

PM7_Total_Energy_ev -4565.65208

PM7_Electronic_Energy_ev -34597.46465

PM7_Dipole_Debye 15.78673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.066

PM7_LUMO_Energy_ev -4.252

PM7_COSMO_Area_square_ang 399.24

PM7_COSMO_Volue_cubic_ang 449.06

PM7_Electron_Affinity_ev 4.252

PM7_Ionization_Energy_ev 11.066

PM7_Energy_Gap_ev 6.814

PM7_Global_Hardness_ev 3.407

PM7_Global_Softness_ev 0.293513354857646

PM7_Chemical_Potential_ev -7.659

PM7_Electronigativity_ev 7.659

PM7_Back_Donation_Energy_ev -0.85175

PM7_Electrophilicity_ev 8.608787936601116

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

SMILES c1cc2c(cc1C[NH+]3CCN(CC3)C(=O)COc4ccc(cc4)Cl)OCO2

Canonical_SMILES Clc1ccc(cc1)OCC(=O)N1CC[NH+](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/p+1/fC20H22ClN2O4/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.8947,3.4406,0;-2.5461,4.2069,0;-2.5953,-2.5001,0;-1.7278,-.9976,0;-3.4658,-1.9975,0;-2.5983,-.495,0;-.5652,4.5573,0;-.9043,3.6158,0;-2.1971,5.1501,0;-1.2054,5.3255,0;-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;-1.9711,6.7639,0;-.2601,2.851,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-2.6702,6.0391,0;-1.0657,6.3229,0;-.8647,-2.4976,0;-4.3378,-.4924,0;-2.0641,2.9702,0;-3.0384,4.1198,0;-2.5945,-3.0001,0;-1.2944,-.7482,0;-3.8981,-2.2488,0;-2.5968,.005,0;-.0728,4.6441,0;-.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;-2.3653,7.0715,0;-1.7064,7.1881,0;.1223,3.1731,0;-.6425,2.5289,0;.2514,-2.4306,0;-.2486,-1.5646,0;1.1895,1.895,0;

Duplicates DB13790_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.sdf

Formula	C₂₀H₂₂ClN₂O₄
MW	389.86
InChIKey	BFUJHVVEMMWLHC-YOYMKMIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.8819
PSA	52.44
MR	110.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.69527
PM7_Total_Energy_ev	-4565.65208
PM7_Electronic_Energy_ev	-34597.46465
PM7_Dipole_Debye	15.78673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.066
PM7_LUMO_Energy_ev	-4.252
PM7_COSMO_Area_square_ang	399.24
PM7_COSMO_Volue_cubic_ang	449.06
PM7_Electron_Affinity_ev	4.252
PM7_Ionization_Energy_ev	11.066
PM7_Energy_Gap_ev	6.814
PM7_Global_Hardness_ev	3.407
PM7_Global_Softness_ev	0.293513354857646
PM7_Chemical_Potential_ev	-7.659
PM7_Electronigativity_ev	7.659
PM7_Back_Donation_Energy_ev	-0.85175
PM7_Electrophilicity_ev	8.608787936601116
OPENEYE_Name	1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chlorophenoxy)ethanone
SMILES	c1cc2c(cc1C[NH+]3CCN(CC3)C(=O)COc4ccc(cc4)Cl)OCO2
Canonical_SMILES	Clc1ccc(cc1)OCC(=O)N1CC[NH+](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/p+1/fC20H22ClN2O4/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.8947,3.4406,0;-2.5461,4.2069,0;-2.5953,-2.5001,0;-1.7278,-.9976,0;-3.4658,-1.9975,0;-2.5983,-.495,0;-.5652,4.5573,0;-.9043,3.6158,0;-2.1971,5.1501,0;-1.2054,5.3255,0;-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;-1.9711,6.7639,0;-.2601,2.851,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-2.6702,6.0391,0;-1.0657,6.3229,0;-.8647,-2.4976,0;-4.3378,-.4924,0;-2.0641,2.9702,0;-3.0384,4.1198,0;-2.5945,-3.0001,0;-1.2944,-.7482,0;-3.8981,-2.2488,0;-2.5968,.005,0;-.0728,4.6441,0;-.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;-2.3653,7.0715,0;-1.7064,7.1881,0;.1223,3.1731,0;-.6425,2.5289,0;.2514,-2.4306,0;-.2486,-1.5646,0;1.1895,1.895,0;
Duplicates	DB13790_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13790_p7.sdf