CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09226_p7 (8881)

Formula C₂₂H₂₆Cl₂N₃O₃

MW 451.37

InChIKey PMKMNTBZJOXTJW-VVKOITRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.6606

PSA 55.24

MR 130.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.26043

PM7_Total_Energy_ev -5024.23583

PM7_Electronic_Energy_ev -39661.04376

PM7_Dipole_Debye 10.41246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.295

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 455.05

PM7_COSMO_Volue_cubic_ang 514.82

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 10.295

PM7_Energy_Gap_ev 6.291

PM7_Global_Hardness_ev 3.1455

PM7_Global_Softness_ev 0.3179144810046098

PM7_Chemical_Potential_ev -7.1495

PM7_Electronigativity_ev 7.1495

PM7_Back_Donation_Energy_ev -0.786375

PM7_Electrophilicity_ev 8.1251550230488

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CO4

Canonical_SMILES O=C1COc2c(N1)cc(cc2)OCCCC[NH+]1CCN(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)/p+1/fC22H26Cl2N3O3/h25-26H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-4.4254,-9.1441,0;-3.7822,-8.3784,0;.8679,1.5135,0;0,1.0056,0;-4.0893,-10.086,0;.8679,-.4977,0;-2.7929,-8.5563,0;1.7371,0,0;1.7358,1.0056,0;;-3.1,-10.2639,0;-2.4467,-9.5,0;3.4748,.0023,0;3.4735,1.0079,0;-2.4939,-6.8517,0;-1.1655,-7.9674,0;-1.8475,-6.082,0;-.5191,-7.1977,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8594,-4.5013,0;-.8638,-1.5013,0;2.6038,-.4989,0;-2.1497,-7.7906,0;-.8569,-6.2513,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;-2.7639,-11.2058,0;-1.4625,-9.677,0;-4.9175,-9.0556,0;-3.9523,-7.9082,0;.8679,2.0135,0;-.4337,1.2543,0;-4.4126,-10.4674,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-2.9266,-7.1023,0;-2.8155,-6.4688,0;-.7328,-8.218,0;-1.3376,-8.4368,0;-2.2809,-5.8327,0;-1.6781,-5.6116,0;-.085,-6.9496,0;-.1986,-7.5815,0;-.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;-.3643,-6.1656,0;

Duplicates DB09226_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.sdf

Formula	C₂₂H₂₆Cl₂N₃O₃
MW	451.37
InChIKey	PMKMNTBZJOXTJW-VVKOITRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.6606
PSA	55.24
MR	130.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.26043
PM7_Total_Energy_ev	-5024.23583
PM7_Electronic_Energy_ev	-39661.04376
PM7_Dipole_Debye	10.41246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.295
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	455.05
PM7_COSMO_Volue_cubic_ang	514.82
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	10.295
PM7_Energy_Gap_ev	6.291
PM7_Global_Hardness_ev	3.1455
PM7_Global_Softness_ev	0.3179144810046098
PM7_Chemical_Potential_ev	-7.1495
PM7_Electronigativity_ev	7.1495
PM7_Back_Donation_Energy_ev	-0.786375
PM7_Electrophilicity_ev	8.1251550230488
OPENEYE_Name	6-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butoxy]-4~{H}-1,4-benzoxazin-3-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CO4
Canonical_SMILES	O=C1COc2c(N1)cc(cc2)OCCCC[NH+]1CCN(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)/p+1/fC22H26Cl2N3O3/h25-26H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-4.4254,-9.1441,0;-3.7822,-8.3784,0;.8679,1.5135,0;0,1.0056,0;-4.0893,-10.086,0;.8679,-.4977,0;-2.7929,-8.5563,0;1.7371,0,0;1.7358,1.0056,0;;-3.1,-10.2639,0;-2.4467,-9.5,0;3.4748,.0023,0;3.4735,1.0079,0;-2.4939,-6.8517,0;-1.1655,-7.9674,0;-1.8475,-6.082,0;-.5191,-7.1977,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8594,-4.5013,0;-.8638,-1.5013,0;2.6038,-.4989,0;-2.1497,-7.7906,0;-.8569,-6.2513,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;-2.7639,-11.2058,0;-1.4625,-9.677,0;-4.9175,-9.0556,0;-3.9523,-7.9082,0;.8679,2.0135,0;-.4337,1.2543,0;-4.4126,-10.4674,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-2.9266,-7.1023,0;-2.8155,-6.4688,0;-.7328,-8.218,0;-1.3376,-8.4368,0;-2.2809,-5.8327,0;-1.6781,-5.6116,0;-.085,-6.9496,0;-.1986,-7.5815,0;-.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;-.3643,-6.1656,0;
Duplicates	DB09226_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09226_p7.sdf