CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194801_p0_t0 (2537437)

Formula C₂₁H₁₆Cl₂N₂O

MW 383.28

InChIKey PTBXBVHCCZVTIJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.47

logP 5.8362

PSA 33.62

MR 110.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.98336

PM7_Total_Energy_ev -3995.67899

PM7_Electronic_Energy_ev -31115.3938

PM7_Dipole_Debye 1.06578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 375.87

PM7_COSMO_Volue_cubic_ang 430.68

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.916728759894459

OPENEYE_Name 8-chloro-~{N}-[2-(4-chlorophenyl)ethyl]benzo[b][1,4]benzoxazepin-6-amine

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCCc1ccc(cc1)Cl

InChI 1/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)

AuxInfo 1/1/N:1,2,5,6,3,4,8,9,10,7,20,21,11,13,17,18,12,14,15,16,19,25,26,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s11;s3d4;d5;s7d12;d6s14;s8d9;s10d11;s12;s13;s20;s14d19;s19s21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;/rC:;.2313,-.9837,0;1.0777,4.4948,0;2.5105,5.4732,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.5109,5.3249,0;1.9437,6.3033,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;2.0747,4.5731,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.941,6.2334,0;5.6612,.0428,0;3.3333,1.1944,0;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;.377,7.0592,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.8618,4.0438,0;3.0092,5.5102,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;.0124,5.2857,0;2.1616,6.7533,0;5.8217,-1.276,0;5.0185,1.2086,0;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 CHEMBL5194801_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.sdf

Formula	C₂₁H₁₆Cl₂N₂O
MW	383.28
InChIKey	PTBXBVHCCZVTIJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.47
logP	5.8362
PSA	33.62
MR	110.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.98336
PM7_Total_Energy_ev	-3995.67899
PM7_Electronic_Energy_ev	-31115.3938
PM7_Dipole_Debye	1.06578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	375.87
PM7_COSMO_Volue_cubic_ang	430.68
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.916728759894459
OPENEYE_Name	8-chloro-~{N}-[2-(4-chlorophenyl)ethyl]benzo[b][1,4]benzoxazepin-6-amine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCCc1ccc(cc1)Cl
InChI	1/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)
AuxInfo	1/1/N:1,2,5,6,3,4,8,9,10,7,20,21,11,13,17,18,12,14,15,16,19,25,26,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s11;s3d4;d5;s7d12;d6s14;s8d9;s10d11;s12;s13;s20;s14d19;s19s21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;/rC:;.2313,-.9837,0;1.0777,4.4948,0;2.5105,5.4732,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.5109,5.3249,0;1.9437,6.3033,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;2.0747,4.5731,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.941,6.2334,0;5.6612,.0428,0;3.3333,1.1944,0;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;.377,7.0592,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.8618,4.0438,0;3.0092,5.5102,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;.0124,5.2857,0;2.1616,6.7533,0;5.8217,-1.276,0;5.0185,1.2086,0;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	CHEMBL5194801_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t0.sdf