CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187960_p0_t1 (2529897)

Formula C₂₀H₁₆ClN₂O

MW 335.81

InChIKey YCYCRHCMPODZRK-BVRSOHSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

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 4.77

logP 5.8568

PSA 45.11

MR 102.195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.37285

PM7_Total_Energy_ev -3599.45071

PM7_Electronic_Energy_ev -27383.04351

PM7_Dipole_Debye 4.18868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.567

PM7_LUMO_Energy_ev -4.737

PM7_COSMO_Area_square_ang 349.6

PM7_COSMO_Volue_cubic_ang 387.51

PM7_Electron_Affinity_ev 4.737

PM7_Ionization_Energy_ev 12.567

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -8.652

PM7_Electronigativity_ev 8.652

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 9.560294252873563

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

SMILES c1ccc(cc1)C[NH+]=C2c3cc(ccc3Oc4ccccc4N2)Cl

Canonical_SMILES Clc1ccc2c(c1)/C(=[NH]/Cc1ccccc1)/Nc1c(O2)cccc1

InChI 1/C20H15ClN2O/c21-15-10-11-18-16(12-15)20(22-13-14-6-2-1-3-7-14)23-17-8-4-5-9-19(17)24-18/h1-12H,13H2,(H,22,23)/p+1/fC20H16ClN2O/h22-23H/q+1

InChI_3D 1S/C20H16ClN2O/c21-15-10-11-18-16(12-15)20(22-13-14-6-2-1-3-7-14)23-17-8-4-5-9-19(17)24-18/h1-12,22-23H,13H2/b22-20-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,20,14,18,13,15,16,17,19,24,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;s12;d6s7;d8;s10d13;d9s15;s11d12;s13;s14;s15s19;w19s20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:1.5049,5.4076,0;2.5019,5.4859,0;1.0691,4.5075,0;;.2313,-.9837,0;3.0687,4.6558,0;1.6359,3.6774,0;.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;2.6386,3.7473,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;3.2026,2.9215,0;2.3292,1.193,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;1.2229,5.8205,0;2.7178,5.9369,0;.5704,4.4705,0;-.4785,.1449,0;-.1333,-1.3258,0;3.5672,4.695,0;1.418,3.2274,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;

Duplicates CHEMBL5187960_p0_t1;CHEMBL5187960_p7_t0;CHEMBL5187960_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.sdf

Formula	C₂₀H₁₆ClN₂O
MW	335.81
InChIKey	YCYCRHCMPODZRK-BVRSOHSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
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	4.77
logP	5.8568
PSA	45.11
MR	102.195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.37285
PM7_Total_Energy_ev	-3599.45071
PM7_Electronic_Energy_ev	-27383.04351
PM7_Dipole_Debye	4.18868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.567
PM7_LUMO_Energy_ev	-4.737
PM7_COSMO_Area_square_ang	349.6
PM7_COSMO_Volue_cubic_ang	387.51
PM7_Electron_Affinity_ev	4.737
PM7_Ionization_Energy_ev	12.567
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-8.652
PM7_Electronigativity_ev	8.652
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	9.560294252873563
OPENEYE_Name	(~{Z})-benzyl-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)ammonium
SMILES	c1ccc(cc1)C[NH+]=C2c3cc(ccc3Oc4ccccc4N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)/C(=[NH]/Cc1ccccc1)/Nc1c(O2)cccc1
InChI	1/C20H15ClN2O/c21-15-10-11-18-16(12-15)20(22-13-14-6-2-1-3-7-14)23-17-8-4-5-9-19(17)24-18/h1-12H,13H2,(H,22,23)/p+1/fC20H16ClN2O/h22-23H/q+1
InChI_3D	1S/C20H16ClN2O/c21-15-10-11-18-16(12-15)20(22-13-14-6-2-1-3-7-14)23-17-8-4-5-9-19(17)24-18/h1-12,22-23H,13H2/b22-20-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,20,14,18,13,15,16,17,19,24,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;s12;d6s7;d8;s10d13;d9s15;s11d12;s13;s14;s15s19;w19s20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:1.5049,5.4076,0;2.5019,5.4859,0;1.0691,4.5075,0;;.2313,-.9837,0;3.0687,4.6558,0;1.6359,3.6774,0;.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;2.6386,3.7473,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;3.2026,2.9215,0;2.3292,1.193,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;1.2229,5.8205,0;2.7178,5.9369,0;.5704,4.4705,0;-.4785,.1449,0;-.1333,-1.3258,0;3.5672,4.695,0;1.418,3.2274,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;
Duplicates	CHEMBL5187960_p0_t1;CHEMBL5187960_p7_t0;CHEMBL5187960_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187960_p0_t1.sdf