CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2675_p0 (756)

Formula C₁₇H₁₆ClN₃O

MW 313.79

InChIKey QWGDMFLQWFTERH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 2.63

logP 3.1315

PSA 36.86

MR 99.1897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.07725

PM7_Total_Energy_ev -3423.38524

PM7_Electronic_Energy_ev -25854.9431

PM7_Dipole_Debye 1.43577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 312.74

PM7_COSMO_Volue_cubic_ang 358.3

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.9301597813277467

OPENEYE_Name 8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4

Canonical_SMILES Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1

InChI 1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

InChI_3D 1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

AuxInfo 1/0/N:1,2,3,4,6,5,14,15,16,17,7,12,8,9,10,11,13,22,19,18,20,21/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s14;s15;s9d13;s14s15;s13s16s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;5.5285,3.7592,0;3.9649,4.5107,0;5.0931,2.8533,0;3.5295,3.6048,0;2.3292,1.193,0;4.9623,4.5834,0;4.0914,2.7717,0;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;5.8855,4.1092,0;5.9349,3.468,0;3.4836,4.6462,0;4.0152,5.0082,0;5.5747,2.7192,0;5.0456,2.3556,0;3.1705,3.2568,0;3.1239,3.8972,0;5.1789,5.0341,0;

Duplicates ChEBI2675_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.sdf

Formula	C₁₇H₁₆ClN₃O
MW	313.79
InChIKey	QWGDMFLQWFTERH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	2.63
logP	3.1315
PSA	36.86
MR	99.1897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.07725
PM7_Total_Energy_ev	-3423.38524
PM7_Electronic_Energy_ev	-25854.9431
PM7_Dipole_Debye	1.43577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	312.74
PM7_COSMO_Volue_cubic_ang	358.3
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.9301597813277467
OPENEYE_Name	8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4
Canonical_SMILES	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1
InChI	1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChI_3D	1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
AuxInfo	1/0/N:1,2,3,4,6,5,14,15,16,17,7,12,8,9,10,11,13,22,19,18,20,21/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s14;s15;s9d13;s14s15;s13s16s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;5.5285,3.7592,0;3.9649,4.5107,0;5.0931,2.8533,0;3.5295,3.6048,0;2.3292,1.193,0;4.9623,4.5834,0;4.0914,2.7717,0;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;5.8855,4.1092,0;5.9349,3.468,0;3.4836,4.6462,0;4.0152,5.0082,0;5.5747,2.7192,0;5.0456,2.3556,0;3.1705,3.2568,0;3.1239,3.8972,0;5.1789,5.0341,0;
Duplicates	ChEBI2675_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2675_p0.sdf