CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112332_t0 (13505)

Formula C₂₂H₁₉ClN₄O₄

MW 438.87

InChIKey HNPPSEDHJWKRCR-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.8592

PSA 94.14

MR 123.43

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.46158

PM7_Total_Energy_ev -5148.51175

PM7_Electronic_Energy_ev -41167.11849

PM7_Dipole_Debye 5.18106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 430.22

PM7_COSMO_Volue_cubic_ang 487.26

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.9562383835887296

OPENEYE_Name 3-chloro-~{N}'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6~{H}-benzo[b][1,4]benzoxazepine-5-carbohydrazide

SMILES c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)CCc4cc[n+](cc4)[O-]

Canonical_SMILES ON1CCC(CC1)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2

InChI 1/C22H19ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C22H25ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,13,15,30H,5,8-12,14H2,(H,24,28)(H,25,29)

AuxInfo 1/1/N:1,2,3,4,21,6,5,22,7,8,10,11,9,20,13,12,17,14,15,16,18,19,31,25,26,23,24,28,29,27,30/E:(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d3;s7d8;s9;d4s12;s5d14;s6d9;;;s12;s13;s18s21;s10d11;s14s19s20;s18;s19s25;s23;d18;d19;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s25;s26;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-3.8229,8.1312,0;-5.3846,7.3753,0;-4.9235,.647,0;-4.2608,9.036,0;-5.8225,8.2801,0;-1.6992,.3634,0;-4.387,7.3054,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-3.9513,6.4053,0;-3.5157,5.5052,0;-5.2629,9.115,0;-3.332,1.1502,0;-3.6417,3.7778,0;-3.206,2.8777,0;-5.6985,10.0151,0;-2.0826,4.5324,0;-4.765,2.1231,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-3.3243,8.0941,0;-5.6648,6.9612,0;-5.0373,1.1339,0;-3.9788,9.4488,0;-6.3213,8.315,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.4014,6.1875,0;-3.5013,6.6232,0;-3.0656,5.7231,0;-3.9657,5.2874,0;-4.1403,3.8141,0;-2.7073,2.8413,0;

Duplicates CHEMBL112332_t0;CHEMBL112332_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.sdf

Formula	C₂₂H₁₉ClN₄O₄
MW	438.87
InChIKey	HNPPSEDHJWKRCR-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.8592
PSA	94.14
MR	123.43
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.46158
PM7_Total_Energy_ev	-5148.51175
PM7_Electronic_Energy_ev	-41167.11849
PM7_Dipole_Debye	5.18106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	430.22
PM7_COSMO_Volue_cubic_ang	487.26
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.9562383835887296
OPENEYE_Name	3-chloro-~{N}'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6~{H}-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILES	c1ccc2c(c1)CN(c3cc(ccc3O2)Cl)C(=O)NNC(=O)CCc4cc[n+](cc4)[O-]
Canonical_SMILES	ON1CCC(CC1)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
InChI	1/C22H19ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C22H25ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,13,15,30H,5,8-12,14H2,(H,24,28)(H,25,29)
AuxInfo	1/1/N:1,2,3,4,21,6,5,22,7,8,10,11,9,20,13,12,17,14,15,16,18,19,31,25,26,23,24,28,29,27,30/E:(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d3;s7d8;s9;d4s12;s5d14;s6d9;;;s12;s13;s18s21;s10d11;s14s19s20;s18;s19s25;s23;d18;d19;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s25;s26;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-3.8229,8.1312,0;-5.3846,7.3753,0;-4.9235,.647,0;-4.2608,9.036,0;-5.8225,8.2801,0;-1.6992,.3634,0;-4.387,7.3054,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-3.08,4.6051,0;-3.7677,2.0503,0;-2.3279,1.1516,0;-3.9513,6.4053,0;-3.5157,5.5052,0;-5.2629,9.115,0;-3.332,1.1502,0;-3.6417,3.7778,0;-3.206,2.8777,0;-5.6985,10.0151,0;-2.0826,4.5324,0;-4.765,2.1231,0;-2.8166,-1.0582,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-3.3243,8.0941,0;-5.6648,6.9612,0;-5.0373,1.1339,0;-3.9788,9.4488,0;-6.3213,8.315,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.4014,6.1875,0;-3.5013,6.6232,0;-3.0656,5.7231,0;-3.9657,5.2874,0;-4.1403,3.8141,0;-2.7073,2.8413,0;
Duplicates	CHEMBL112332_t0;CHEMBL112332_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112332_t0.sdf