CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195233 (2537923)

Formula C₂₅H₁₉ClN₂O₃

MW 430.89

InChIKey QLQBTYHAWNHTBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.2003

PSA 43.7

MR 122.217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.73853

PM7_Total_Energy_ev -4850.04969

PM7_Electronic_Energy_ev -43285.92213

PM7_Dipole_Debye 3.91082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 400.57

PM7_COSMO_Volue_cubic_ang 485.94

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.942781489416959

OPENEYE_Name [2-chloro-6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc(ccc5O3)Cl)OC(=O)N(C)C

Canonical_SMILES Clc1ccc2c(c1)n1cccc1C(=C(O2)c1cccc2c1cccc2)OC(=O)N(C)C

InChI 1/C25H19ClN2O3/c1-27(2)25(29)31-24-20-11-6-14-28(20)21-15-17(26)12-13-22(21)30-23(24)19-10-5-8-16-7-3-4-9-18(16)19/h3-15H,1-2H3

InChI_3D 1S/C25H19ClN2O3/c1-27(2)25(29)31-24-20-11-6-14-28(20)21-15-17(26)12-13-22(21)30-23(24)19-10-5-8-16-7-3-4-9-18(16)19/h3-15H,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,4,5,7,6,8,11,10,9,13,12,14,19,15,16,20,17,18,21,22,23,31,27,26,28,29,30/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;;d9;s4;;d4;d5s7;d6s14;d8s15;s12;s9d17;s10d12;d11;s16;s20d21;;;;s13s17s20;s23s24s25;d23;s18s21;s22s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;/rC:;0,1.0057,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.4821,4.0646,0;.1142,4.9945,0;4.6535,4.2781,0;1.7248,5.6316,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;1.4713,3.9182,0;.7356,5.778,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;6.4364,.6184,0;7.5127,1.9755,0;3.0927,4.7044,0;6.5828,1.6077,0;5.9457,3.2183,0;1.6964,2.9439,0;4.8694,1.8612,0;.3678,6.7079,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;.1714,3.6729,0;-.3804,5.0677,0;5.0716,4.0037,0;2.0355,6.0233,0;3.4644,6.0081,0;5.9418,.6916,0;6.9311,.5452,0;6.3632,.1238,0;7.6966,1.5105,0;7.3288,2.4404,0;7.9777,2.1594,0;

Duplicates CHEMBL5195233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.sdf

Formula	C₂₅H₁₉ClN₂O₃
MW	430.89
InChIKey	QLQBTYHAWNHTBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.2003
PSA	43.7
MR	122.217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.73853
PM7_Total_Energy_ev	-4850.04969
PM7_Electronic_Energy_ev	-43285.92213
PM7_Dipole_Debye	3.91082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	400.57
PM7_COSMO_Volue_cubic_ang	485.94
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.942781489416959
OPENEYE_Name	[2-chloro-6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc(ccc5O3)Cl)OC(=O)N(C)C
Canonical_SMILES	Clc1ccc2c(c1)n1cccc1C(=C(O2)c1cccc2c1cccc2)OC(=O)N(C)C
InChI	1/C25H19ClN2O3/c1-27(2)25(29)31-24-20-11-6-14-28(20)21-15-17(26)12-13-22(21)30-23(24)19-10-5-8-16-7-3-4-9-18(16)19/h3-15H,1-2H3
InChI_3D	1S/C25H19ClN2O3/c1-27(2)25(29)31-24-20-11-6-14-28(20)21-15-17(26)12-13-22(21)30-23(24)19-10-5-8-16-7-3-4-9-18(16)19/h3-15H,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,4,5,7,6,8,11,10,9,13,12,14,19,15,16,20,17,18,21,22,23,31,27,26,28,29,30/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;;d9;s4;;d4;d5s7;d6s14;d8s15;s12;s9d17;s10d12;d11;s16;s20d21;;;;s13s17s20;s23s24s25;d23;s18s21;s22s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;/rC:;0,1.0057,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.4821,4.0646,0;.1142,4.9945,0;4.6535,4.2781,0;1.7248,5.6316,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;1.4713,3.9182,0;.7356,5.778,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;6.4364,.6184,0;7.5127,1.9755,0;3.0927,4.7044,0;6.5828,1.6077,0;5.9457,3.2183,0;1.6964,2.9439,0;4.8694,1.8612,0;.3678,6.7079,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;.1714,3.6729,0;-.3804,5.0677,0;5.0716,4.0037,0;2.0355,6.0233,0;3.4644,6.0081,0;5.9418,.6916,0;6.9311,.5452,0;6.3632,.1238,0;7.6966,1.5105,0;7.3288,2.4404,0;7.9777,2.1594,0;
Duplicates	CHEMBL5195233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195233.sdf