CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198752_p0_t1 (2541683)

Formula C₁₆H₁₆ClN₂O

MW 287.77

InChIKey QIIKUZNRHRSZOV-AMBYQPIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.0666

PSA 45.11

MR 87.3224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.46018

PM7_Total_Energy_ev -3108.7166

PM7_Electronic_Energy_ev -22315.21672

PM7_Dipole_Debye 5.86479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.64

PM7_LUMO_Energy_ev -4.832

PM7_COSMO_Area_square_ang 306.08

PM7_COSMO_Volue_cubic_ang 334.04

PM7_Electron_Affinity_ev 4.832

PM7_Ionization_Energy_ev 12.64

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -8.736

PM7_Electronigativity_ev 8.736

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 9.774295081967214

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

SMILES c1ccc2c(c1)NC(=[NH+]CCC)c3cc(ccc3O2)Cl

Canonical_SMILES CCC/[NH]=C/1Nc2ccccc2Oc2c1cc(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)/p+1/fC16H16ClN2O/h18-19H/q+1

InChI_3D 1S/C16H16ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10,18-19H,2,9H2,1H3/b18-16-

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:36nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s15;s9s13;w13s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;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;2.1114,1.6431,0;4.2651,2.1334,0;

Duplicates CHEMBL5198752_p0_t1;CHEMBL5198752_p7_t0;CHEMBL5198752_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.sdf

Formula	C₁₆H₁₆ClN₂O
MW	287.77
InChIKey	QIIKUZNRHRSZOV-AMBYQPIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.0666
PSA	45.11
MR	87.3224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.46018
PM7_Total_Energy_ev	-3108.7166
PM7_Electronic_Energy_ev	-22315.21672
PM7_Dipole_Debye	5.86479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.64
PM7_LUMO_Energy_ev	-4.832
PM7_COSMO_Area_square_ang	306.08
PM7_COSMO_Volue_cubic_ang	334.04
PM7_Electron_Affinity_ev	4.832
PM7_Ionization_Energy_ev	12.64
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-8.736
PM7_Electronigativity_ev	8.736
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	9.774295081967214
OPENEYE_Name	(~{Z})-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)-propyl-ammonium
SMILES	c1ccc2c(c1)NC(=[NH+]CCC)c3cc(ccc3O2)Cl
Canonical_SMILES	CCC/[NH]=C/1Nc2ccccc2Oc2c1cc(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)/p+1/fC16H16ClN2O/h18-19H/q+1
InChI_3D	1S/C16H16ClN2O/c1-2-9-18-16-12-10-11(17)7-8-14(12)20-15-6-4-3-5-13(15)19-16/h3-8,10,18-19H,2,9H2,1H3/b18-16-
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:36nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s15;s9s13;w13s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;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;2.1114,1.6431,0;4.2651,2.1334,0;
Duplicates	CHEMBL5198752_p0_t1;CHEMBL5198752_p7_t0;CHEMBL5198752_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198752_p0_t1.sdf