CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197853_s0_p0_t0 (2540758)

Formula C₂₀H₂₂ClN₃O

MW 355.87

InChIKey OOQSZSBQXMEKNA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.3623

PSA 36.86

MR 109.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.48929

PM7_Total_Energy_ev -3873.1918

PM7_Electronic_Energy_ev -31478.90355

PM7_Dipole_Debye 2.34494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 371.54

PM7_COSMO_Volue_cubic_ang 425.49

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 2.91326044973545

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

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCC4CCCN4C

Canonical_SMILES Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCC[C@@H]1CCCN1C

InChI 1/C20H22ClN3O/c1-24-12-4-5-15(24)10-11-22-20-16-13-14(21)8-9-18(16)25-19-7-3-2-6-17(19)23-20/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H22ClN3O/c1-24-12-4-5-15(24)10-11-22-20-16-13-14(21)8-9-18(16)25-19-7-3-2-6-17(19)23-20/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,22,23)/t15-/m0/s1

AuxInfo 1/1/N:18,1,2,14,15,3,4,6,5,19,20,16,7,12,17,8,9,10,11,13,25,23,21,22,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;;s17;s19;s9d13;s16s17s18;s13s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/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;2.3552,6.654,0;2.533,5.6684,0;1.3641,6.7866,0;1.6517,5.1925,0;-.0583,5.7111,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;.926,5.8872,0;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;2.8538,6.6913,0;2.3698,7.1537,0;2.7229,5.2058,0;3.013,5.8085,0;1.4828,7.2723,0;.8938,6.9564,0;1.2704,4.8692,0;-.1464,6.2033,0;.0297,5.2189,0;-.5505,5.6231,0;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 CHEMBL5197853_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.sdf

Formula	C₂₀H₂₂ClN₃O
MW	355.87
InChIKey	OOQSZSBQXMEKNA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.3623
PSA	36.86
MR	109.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.48929
PM7_Total_Energy_ev	-3873.1918
PM7_Electronic_Energy_ev	-31478.90355
PM7_Dipole_Debye	2.34494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	371.54
PM7_COSMO_Volue_cubic_ang	425.49
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	2.91326044973545
OPENEYE_Name	8-chloro-~{N}-[2-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]ethyl]benzo[b][1,4]benzoxazepin-6-amine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCC4CCCN4C
Canonical_SMILES	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCC[C@@H]1CCCN1C
InChI	1/C20H22ClN3O/c1-24-12-4-5-15(24)10-11-22-20-16-13-14(21)8-9-18(16)25-19-7-3-2-6-17(19)23-20/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H22ClN3O/c1-24-12-4-5-15(24)10-11-22-20-16-13-14(21)8-9-18(16)25-19-7-3-2-6-17(19)23-20/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,22,23)/t15-/m0/s1
AuxInfo	1/1/N:18,1,2,14,15,3,4,6,5,19,20,16,7,12,17,8,9,10,11,13,25,23,21,22,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;;s17;s19;s9d13;s16s17s18;s13s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/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;2.3552,6.654,0;2.533,5.6684,0;1.3641,6.7866,0;1.6517,5.1925,0;-.0583,5.7111,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;.926,5.8872,0;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;2.8538,6.6913,0;2.3698,7.1537,0;2.7229,5.2058,0;3.013,5.8085,0;1.4828,7.2723,0;.8938,6.9564,0;1.2704,4.8692,0;-.1464,6.2033,0;.0297,5.2189,0;-.5505,5.6231,0;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	CHEMBL5197853_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197853_s0_p0_t0.sdf