CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00408_p0 (405)

Formula C₁₈H₁₈ClN₃O

MW 327.81

InChIKey XJGVXQDUIWGIRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.0828

PSA 28.07

MR 104.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.49009

PM7_Total_Energy_ev -3573.17287

PM7_Electronic_Energy_ev -28079.6596

PM7_Dipole_Debye 1.52721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 331.09

PM7_COSMO_Volue_cubic_ang 381.57

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 2.8776342008412197

OPENEYE_Name 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2

InChI 1/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

InChI_3D 1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,6,5,16,17,14,15,7,12,8,9,10,11,13,23,19,21,20,22/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s14;s15;;s9d13;s13s14s15;s16s17s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/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;3.5252,3.5959,0;5.0888,2.8444,0;3.9606,4.5018,0;5.5242,3.7503,0;5.3955,5.4847,0;2.3292,1.193,0;4.0914,2.7717,0;4.9623,4.5834,0;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;3.1682,3.2459,0;3.1187,3.8871,0;5.5701,2.7089,0;5.0384,2.3469,0;3.4789,4.6359,0;4.0081,4.9995,0;5.8832,4.0983,0;5.9298,3.4579,0;4.9448,5.7013,0;5.8461,5.2681,0;5.6121,5.9354,0;

Duplicates DB00408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.sdf

Formula	C₁₈H₁₈ClN₃O
MW	327.81
InChIKey	XJGVXQDUIWGIRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.0828
PSA	28.07
MR	104.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.49009
PM7_Total_Energy_ev	-3573.17287
PM7_Electronic_Energy_ev	-28079.6596
PM7_Dipole_Debye	1.52721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	331.09
PM7_COSMO_Volue_cubic_ang	381.57
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	2.8776342008412197
OPENEYE_Name	8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2
InChI	1/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChI_3D	1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,6,5,16,17,14,15,7,12,8,9,10,11,13,23,19,21,20,22/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;;s14;s15;;s9d13;s13s14s15;s16s17s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/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;3.5252,3.5959,0;5.0888,2.8444,0;3.9606,4.5018,0;5.5242,3.7503,0;5.3955,5.4847,0;2.3292,1.193,0;4.0914,2.7717,0;4.9623,4.5834,0;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;3.1682,3.2459,0;3.1187,3.8871,0;5.5701,2.7089,0;5.0384,2.3469,0;3.4789,4.6359,0;4.0081,4.9995,0;5.8832,4.0983,0;5.9298,3.4579,0;4.9448,5.7013,0;5.8461,5.2681,0;5.6121,5.9354,0;
Duplicates	DB00408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00408_p0.sdf