CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198752_p0_t0 (2541682)

Formula C₁₆H₁₅ClN₂O

MW 286.76

InChIKey QIIKUZNRHRSZOV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.3501

PSA 33.62

MR 85.7707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.53754

PM7_Total_Energy_ev -3101.42697

PM7_Electronic_Energy_ev -21880.3951

PM7_Dipole_Debye 1.69788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 305.67

PM7_COSMO_Volue_cubic_ang 332.77

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 2.879289313179528

OPENEYE_Name 8-chloro-~{N}-propyl-benzo[b][1,4]benzoxazepin-6-amine

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCC

Canonical_SMILES CCCNC1=Nc2ccccc2Oc2c1cc(Cl)cc2

InChI 1/C16H15ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10H,2,9H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10H,2,9H2,1H3,(H,18,19)

AuxInfo 1/1/N:14,15,1,2,3,4,6,5,16,7,12,8,9,10,11,13,20,18,17,19/F:m/rA:35nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s15;s9d13;s13s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;/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;2.0747,4.5731,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;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;2.4876,4.8551,0;1.6618,4.2912,0;1.7927,4.9861,0;3.0515,4.0293,0;2.2257,3.4654,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;

Duplicates CHEMBL5198752_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.sdf

Formula	C₁₆H₁₅ClN₂O
MW	286.76
InChIKey	QIIKUZNRHRSZOV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.3501
PSA	33.62
MR	85.7707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.53754
PM7_Total_Energy_ev	-3101.42697
PM7_Electronic_Energy_ev	-21880.3951
PM7_Dipole_Debye	1.69788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	305.67
PM7_COSMO_Volue_cubic_ang	332.77
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	2.879289313179528
OPENEYE_Name	8-chloro-~{N}-propyl-benzo[b][1,4]benzoxazepin-6-amine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCC
Canonical_SMILES	CCCNC1=Nc2ccccc2Oc2c1cc(Cl)cc2
InChI	1/C16H15ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10H,2,9H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10H,2,9H2,1H3,(H,18,19)
AuxInfo	1/1/N:14,15,1,2,3,4,6,5,16,7,12,8,9,10,11,13,20,18,17,19/F:m/rA:35nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s15;s9d13;s13s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;/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;2.0747,4.5731,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;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;2.4876,4.8551,0;1.6618,4.2912,0;1.7927,4.9861,0;3.0515,4.0293,0;2.2257,3.4654,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;
Duplicates	CHEMBL5198752_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t0.sdf