CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09226_p0 (8880)

Formula C₂₂H₂₅Cl₂N₃O₃

MW 450.36

InChIKey PMKMNTBZJOXTJW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.4464

PSA 54.04

MR 129.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.35979

PM7_Total_Energy_ev -5017.14672

PM7_Electronic_Energy_ev -39173.13705

PM7_Dipole_Debye 1.22538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 453.6

PM7_COSMO_Volue_cubic_ang 510.25

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.601477692307692

OPENEYE_Name 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4~{H}-1,4-benzoxazin-3-one

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CO4

Canonical_SMILES O=C1COc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)/f/h25H

InChI_3D 1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)

AuxInfo 1/1/N:19,20,1,5,2,4,3,21,17,18,15,16,22,6,14,10,11,8,7,9,13,12,29,30,23,25,24,26,28,27/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;d7s11;;s13;;;s15;s16;;s19;s19;s20;s8s13;s7s15s16;s17s18s21;d13;s9s14;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.7234,-10.0128,0;-1.7248,-9.0128,0;.8679,1.5135,0;0,1.0056,0;-.8596,-10.5166,0;.8679,-.4977,0;-.8536,-8.5115,0;1.7371,0,0;1.7358,1.0056,0;;.0117,-10.0153,0;.0191,-9.0102,0;3.4748,.0023,0;3.4735,1.0079,0;-1.7232,-7.0151,0;.0116,-7.0126,0;-1.7246,-6.01,0;.0102,-6.0075,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8594,-4.5013,0;-.8638,-1.5013,0;2.6038,-.4989,0;-.855,-7.5115,0;-.858,-5.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;.8755,-10.5191,0;.8859,-8.5115,0;-2.1568,-10.2622,0;-2.1578,-8.7627,0;.8679,2.0135,0;-.4337,1.2543,0;-.861,-11.0166,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-1.8926,-7.4855,0;-2.2158,-6.9295,0;.504,-6.9255,0;.1825,-7.4825,0;-2.2167,-6.0985,0;-1.8981,-5.5411,0;.1823,-5.5381,0;.5025,-6.0945,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.6038,-.9989,0;

Duplicates DB09226_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.sdf

Formula	C₂₂H₂₅Cl₂N₃O₃
MW	450.36
InChIKey	PMKMNTBZJOXTJW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.4464
PSA	54.04
MR	129.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.35979
PM7_Total_Energy_ev	-5017.14672
PM7_Electronic_Energy_ev	-39173.13705
PM7_Dipole_Debye	1.22538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	453.6
PM7_COSMO_Volue_cubic_ang	510.25
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.601477692307692
OPENEYE_Name	6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4~{H}-1,4-benzoxazin-3-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CO4
Canonical_SMILES	O=C1COc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)/f/h25H
InChI_3D	1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)
AuxInfo	1/1/N:19,20,1,5,2,4,3,21,17,18,15,16,22,6,14,10,11,8,7,9,13,12,29,30,23,25,24,26,28,27/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;d7s11;;s13;;;s15;s16;;s19;s19;s20;s8s13;s7s15s16;s17s18s21;d13;s9s14;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.7234,-10.0128,0;-1.7248,-9.0128,0;.8679,1.5135,0;0,1.0056,0;-.8596,-10.5166,0;.8679,-.4977,0;-.8536,-8.5115,0;1.7371,0,0;1.7358,1.0056,0;;.0117,-10.0153,0;.0191,-9.0102,0;3.4748,.0023,0;3.4735,1.0079,0;-1.7232,-7.0151,0;.0116,-7.0126,0;-1.7246,-6.01,0;.0102,-6.0075,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8594,-4.5013,0;-.8638,-1.5013,0;2.6038,-.4989,0;-.855,-7.5115,0;-.858,-5.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;.8755,-10.5191,0;.8859,-8.5115,0;-2.1568,-10.2622,0;-2.1578,-8.7627,0;.8679,2.0135,0;-.4337,1.2543,0;-.861,-11.0166,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-1.8926,-7.4855,0;-2.2158,-6.9295,0;.504,-6.9255,0;.1825,-7.4825,0;-2.2167,-6.0985,0;-1.8981,-5.5411,0;.1823,-5.5381,0;.5025,-6.0945,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.6038,-.9989,0;
Duplicates	DB09226_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p0.sdf