CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108261_p7 (8828)

Formula C₂₁H₂₅ClN₃O₂

MW 386.9

InChIKey IYMCNOIVOYIUOJ-CDJWSEDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.0382

PSA 37.22

MR 118.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.89132

PM7_Total_Energy_ev -4326.05195

PM7_Electronic_Energy_ev -35980.81442

PM7_Dipole_Debye 10.36332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.601

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 392.66

PM7_COSMO_Volue_cubic_ang 462.72

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 11.601

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 6.983613362440044

OPENEYE_Name 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-1,4-benzoxazin-3-one

SMILES c1ccc2c(c1)N(C(=O)CO2)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CCN1C(=O)COc2c1cccc2

InChI 1/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2/p+1/fC21H25ClN3O2/h23H/q+1

InChI_3D 1S/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2/p+1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,17,18,15,16,21,20,19,14,9,12,10,11,13,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;s15;s16;s9;;s20;s10s13s20;s15s16s19;s17s18s21;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0056,0;.3625,-8.2551,0;-.9643,-7.1372,0;.8679,-.4977,0;.8679,1.5135,0;-.2851,-9.0239,0;-1.612,-7.906,0;.0197,-7.3157,0;1.7371,0,0;1.7358,1.0056,0;-1.2757,-8.8532,0;3.4748,.0023,0;3.4735,1.0079,0;.9656,-4.8468,0;2.2923,-5.9646,0;1.6132,-4.0781,0;2.9399,-5.1959,0;.664,-6.551,0;2.6037,-1.4989,0;2.6036,-2.4989,0;2.6038,-.4989,0;1.3083,-5.7862,0;2.6035,-4.2489,0;4.3408,-.4978,0;2.6012,1.5123,0;-1.92,-9.6179,0;-.4326,-.2506,0;-.4337,1.2543,0;.8549,-8.3422,0;-1.1337,-6.6668,0;.8677,-.9977,0;.8679,2.0135,0;-.1137,-9.4936,0;-2.1039,-7.8167,0;3.6445,1.4777,0;3.966,.9214,0;.5325,-5.0967,0;.6446,-4.4634,0;2.7245,-6.2158,0;2.1195,-6.4337,0;1.1802,-3.8281,0;1.7833,-3.608,0;3.3743,-4.9484,0;3.2598,-5.5802,0;.2816,-6.2288,0;1.0464,-6.8731,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;3.0963,-4.164,0;

Duplicates CHEMBL108261_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.sdf

Formula	C₂₁H₂₅ClN₃O₂
MW	386.9
InChIKey	IYMCNOIVOYIUOJ-CDJWSEDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.0382
PSA	37.22
MR	118.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.89132
PM7_Total_Energy_ev	-4326.05195
PM7_Electronic_Energy_ev	-35980.81442
PM7_Dipole_Debye	10.36332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.601
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	392.66
PM7_COSMO_Volue_cubic_ang	462.72
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	11.601
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	6.983613362440044
OPENEYE_Name	4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILES	c1ccc2c(c1)N(C(=O)CO2)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CCN1C(=O)COc2c1cccc2
InChI	1/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2/p+1/fC21H25ClN3O2/h23H/q+1
InChI_3D	1S/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-24-11-9-23(10-12-24)13-14-25-19-3-1-2-4-20(19)27-16-21(25)26/h1-8H,9-16H2/p+1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,17,18,15,16,21,20,19,14,9,12,10,11,13,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;s15;s16;s9;;s20;s10s13s20;s15s16s19;s17s18s21;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0056,0;.3625,-8.2551,0;-.9643,-7.1372,0;.8679,-.4977,0;.8679,1.5135,0;-.2851,-9.0239,0;-1.612,-7.906,0;.0197,-7.3157,0;1.7371,0,0;1.7358,1.0056,0;-1.2757,-8.8532,0;3.4748,.0023,0;3.4735,1.0079,0;.9656,-4.8468,0;2.2923,-5.9646,0;1.6132,-4.0781,0;2.9399,-5.1959,0;.664,-6.551,0;2.6037,-1.4989,0;2.6036,-2.4989,0;2.6038,-.4989,0;1.3083,-5.7862,0;2.6035,-4.2489,0;4.3408,-.4978,0;2.6012,1.5123,0;-1.92,-9.6179,0;-.4326,-.2506,0;-.4337,1.2543,0;.8549,-8.3422,0;-1.1337,-6.6668,0;.8677,-.9977,0;.8679,2.0135,0;-.1137,-9.4936,0;-2.1039,-7.8167,0;3.6445,1.4777,0;3.966,.9214,0;.5325,-5.0967,0;.6446,-4.4634,0;2.7245,-6.2158,0;2.1195,-6.4337,0;1.1802,-3.8281,0;1.7833,-3.608,0;3.3743,-4.9484,0;3.2598,-5.5802,0;.2816,-6.2288,0;1.0464,-6.8731,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;3.0963,-4.164,0;
Duplicates	CHEMBL108261_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108261_p7.sdf