CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195489_p0_t1 (2538214)

Formula C₂₀H₂₃ClN₃O

MW 356.87

InChIKey KGUUUMDKTXXCGX-KSHFSTPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.0804

PSA 48.35

MR 111.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.9122

PM7_Total_Energy_ev -3880.54714

PM7_Electronic_Energy_ev -31130.49462

PM7_Dipole_Debye 2.84089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -4.783

PM7_COSMO_Area_square_ang 380.31

PM7_COSMO_Volue_cubic_ang 420.74

PM7_Electron_Affinity_ev 4.783

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -8.145

PM7_Electronigativity_ev 8.145

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 9.866303539559786

OPENEYE_Name (~{Z})-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)-[2-(1-piperidyl)ethyl]ammonium

SMILES c1ccc2c(c1)NC(=[NH+]CCN3CCCCC3)c4cc(ccc4O2)Cl

Canonical_SMILES Clc1ccc2c(c1)/C(=[NH]/CCN1CCCCC1)/Nc1c(O2)cccc1

InChI 1/C20H22ClN3O/c21-15-8-9-18-16(14-15)20(22-10-13-24-11-4-1-5-12-24)23-17-6-2-3-7-19(17)25-18/h2-3,6-9,14H,1,4-5,10-13H2,(H,22,23)/p+1/fC20H23ClN3O/h22-23H/q+1

InChI_3D 1S/C20H23ClN3O/c21-15-8-9-18-16(14-15)20(22-10-13-24-11-4-1-5-12-24)23-17-6-2-3-7-19(17)25-18/h2-3,6-9,14,22-23H,1,4-5,10-13H2/b22-20-

AuxInfo 1/1/N:14,1,2,15,16,3,4,6,5,20,17,18,19,7,12,8,9,10,11,13,25,23,21,22,24/E:(4,5)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;s16;;s19;s9s13;s17s18s19;w13s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;.941,6.2334,0;1.9379,6.3117,0;.5051,5.3333,0;2.5048,5.4816,0;1.072,4.5032,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;2.0747,4.5731,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;.4597,6.3689,0;.9899,6.731,0;1.8132,6.7959,0;2.3933,6.5182,0;.1471,4.9843,0;.0995,5.6257,0;2.8618,5.8317,0;2.9121,5.1917,0;1.1938,4.0183,0;.616,4.2981,0;2.2257,3.4654,0;3.0515,4.0293,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;

Duplicates CHEMBL5195489_p0_t1;CHEMBL5195489_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.sdf

Formula	C₂₀H₂₃ClN₃O
MW	356.87
InChIKey	KGUUUMDKTXXCGX-KSHFSTPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.0804
PSA	48.35
MR	111.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.9122
PM7_Total_Energy_ev	-3880.54714
PM7_Electronic_Energy_ev	-31130.49462
PM7_Dipole_Debye	2.84089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-4.783
PM7_COSMO_Area_square_ang	380.31
PM7_COSMO_Volue_cubic_ang	420.74
PM7_Electron_Affinity_ev	4.783
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-8.145
PM7_Electronigativity_ev	8.145
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	9.866303539559786
OPENEYE_Name	(~{Z})-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)-[2-(1-piperidyl)ethyl]ammonium
SMILES	c1ccc2c(c1)NC(=[NH+]CCN3CCCCC3)c4cc(ccc4O2)Cl
Canonical_SMILES	Clc1ccc2c(c1)/C(=[NH]/CCN1CCCCC1)/Nc1c(O2)cccc1
InChI	1/C20H22ClN3O/c21-15-8-9-18-16(14-15)20(22-10-13-24-11-4-1-5-12-24)23-17-6-2-3-7-19(17)25-18/h2-3,6-9,14H,1,4-5,10-13H2,(H,22,23)/p+1/fC20H23ClN3O/h22-23H/q+1
InChI_3D	1S/C20H23ClN3O/c21-15-8-9-18-16(14-15)20(22-10-13-24-11-4-1-5-12-24)23-17-6-2-3-7-19(17)25-18/h2-3,6-9,14,22-23H,1,4-5,10-13H2/b22-20-
AuxInfo	1/1/N:14,1,2,15,16,3,4,6,5,20,17,18,19,7,12,8,9,10,11,13,25,23,21,22,24/E:(4,5)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;s16;;s19;s9s13;s17s18s19;w13s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;.941,6.2334,0;1.9379,6.3117,0;.5051,5.3333,0;2.5048,5.4816,0;1.072,4.5032,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;2.0747,4.5731,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;.4597,6.3689,0;.9899,6.731,0;1.8132,6.7959,0;2.3933,6.5182,0;.1471,4.9843,0;.0995,5.6257,0;2.8618,5.8317,0;2.9121,5.1917,0;1.1938,4.0183,0;.616,4.2981,0;2.2257,3.4654,0;3.0515,4.0293,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;
Duplicates	CHEMBL5195489_p0_t1;CHEMBL5195489_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195489_p0_t1.sdf