CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197577_p7_t0 (2540458)

Formula C₁₉H₁₉ClN₃O₂

MW 356.83

InChIKey MCCWVLWOBYFXPU-DDFAQIMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.7146

PSA 65.42

MR 106.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.86121

PM7_Total_Energy_ev -3999.24419

PM7_Electronic_Energy_ev -31021.53503

PM7_Dipole_Debye 7.57326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.349

PM7_LUMO_Energy_ev -4.629

PM7_COSMO_Area_square_ang 365.25

PM7_COSMO_Volue_cubic_ang 403.97

PM7_Electron_Affinity_ev 4.629

PM7_Ionization_Energy_ev 12.349

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -8.489

PM7_Electronigativity_ev 8.489

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 9.33460116580311

OPENEYE_Name 2-[(8-chlorobenzo[b][1,4]benzoxazepin-5-ium-6-yl)amino]-1-pyrrolidin-1-yl-ethanone

SMILES c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)NCC(=O)N4CCCC4

Canonical_SMILES Clc1ccc2c(c1)C(=[NH]c1c(O2)cccc1)NCC(=O)N1CCCC1

InChI 1/C19H18ClN3O2/c20-13-7-8-16-14(11-13)19(21-12-18(24)23-9-3-4-10-23)22-15-5-1-2-6-17(15)25-16/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22)/p+1/fC19H19ClN3O2/h21-22H/q+1

InChI_3D 1S/C19H19ClN3O2/c20-13-7-8-16-14(11-13)19(21-12-18(24)23-9-3-4-10-23)22-15-5-1-2-6-17(15)25-16/h1-2,5-8,11,21-22H,3-4,9-10,12H2

AuxInfo 1/1/N:1,2,15,16,3,4,6,5,17,18,7,19,12,8,9,10,11,14,13,25,22,20,21,23,24/E:(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s15;s15;s16;s14;s9d13;s14s17s18;s13s19;d14;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s20;/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;2.6386,3.7473,0;.0661,4.0572,0;.1401,3.0584,0;.9926,4.4333,0;1.1124,2.8179,0;3.2026,2.9215,0;2.3292,1.193,0;1.6415,3.6719,0;3.7665,2.0957,0;3.0718,4.6486,0;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;-.426,3.9687,0;-.0729,4.5375,0;.0718,2.5631,0;-.3596,3.0742,0;.7563,4.8739,0;1.4055,4.7152,0;1.5625,2.6001,0;.9425,2.3476,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;2.1114,1.6431,0;

Duplicates CHEMBL5197577_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.sdf

Formula	C₁₉H₁₉ClN₃O₂
MW	356.83
InChIKey	MCCWVLWOBYFXPU-DDFAQIMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.7146
PSA	65.42
MR	106.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.86121
PM7_Total_Energy_ev	-3999.24419
PM7_Electronic_Energy_ev	-31021.53503
PM7_Dipole_Debye	7.57326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.349
PM7_LUMO_Energy_ev	-4.629
PM7_COSMO_Area_square_ang	365.25
PM7_COSMO_Volue_cubic_ang	403.97
PM7_Electron_Affinity_ev	4.629
PM7_Ionization_Energy_ev	12.349
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-8.489
PM7_Electronigativity_ev	8.489
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	9.33460116580311
OPENEYE_Name	2-[(8-chlorobenzo[b][1,4]benzoxazepin-5-ium-6-yl)amino]-1-pyrrolidin-1-yl-ethanone
SMILES	c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)NCC(=O)N4CCCC4
Canonical_SMILES	Clc1ccc2c(c1)C(=[NH]c1c(O2)cccc1)NCC(=O)N1CCCC1
InChI	1/C19H18ClN3O2/c20-13-7-8-16-14(11-13)19(21-12-18(24)23-9-3-4-10-23)22-15-5-1-2-6-17(15)25-16/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22)/p+1/fC19H19ClN3O2/h21-22H/q+1
InChI_3D	1S/C19H19ClN3O2/c20-13-7-8-16-14(11-13)19(21-12-18(24)23-9-3-4-10-23)22-15-5-1-2-6-17(15)25-16/h1-2,5-8,11,21-22H,3-4,9-10,12H2
AuxInfo	1/1/N:1,2,15,16,3,4,6,5,17,18,7,19,12,8,9,10,11,14,13,25,22,20,21,23,24/E:(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s15;s15;s16;s14;s9d13;s14s17s18;s13s19;d14;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s20;/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;2.6386,3.7473,0;.0661,4.0572,0;.1401,3.0584,0;.9926,4.4333,0;1.1124,2.8179,0;3.2026,2.9215,0;2.3292,1.193,0;1.6415,3.6719,0;3.7665,2.0957,0;3.0718,4.6486,0;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;-.426,3.9687,0;-.0729,4.5375,0;.0718,2.5631,0;-.3596,3.0742,0;.7563,4.8739,0;1.4055,4.7152,0;1.5625,2.6001,0;.9425,2.3476,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;2.1114,1.6431,0;
Duplicates	CHEMBL5197577_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197577_p7_t0.sdf