CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00363_p0 (348)

Formula C₁₈H₁₉ClN₄

MW 326.83

InChIKey QZUDBNBUXVUHMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

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 2.4

logP 3.1721

PSA 30.87

MR 110.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.92725

PM7_Total_Energy_ev -3477.84839

PM7_Electronic_Energy_ev -27730.71197

PM7_Dipole_Debye 4.73029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 332.44

PM7_COSMO_Volue_cubic_ang 385.02

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.6234401659580304

OPENEYE_Name 3-chloro-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine

SMILES c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2

InChI 1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

InChI_3D 1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,6,5,16,17,14,15,7,12,8,10,11,9,13,23,20,19,22,21/E:(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;;s9d13;s10s11;s13s14s15;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.5698,2.7289,0;-.6989,4.5406,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;-2.8144,-1.5582,0;

Duplicates DB00363_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.sdf

Formula	C₁₈H₁₉ClN₄
MW	326.83
InChIKey	QZUDBNBUXVUHMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
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	2.4
logP	3.1721
PSA	30.87
MR	110.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.92725
PM7_Total_Energy_ev	-3477.84839
PM7_Electronic_Energy_ev	-27730.71197
PM7_Dipole_Debye	4.73029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	332.44
PM7_COSMO_Volue_cubic_ang	385.02
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.6234401659580304
OPENEYE_Name	3-chloro-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
SMILES	c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2
InChI	1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChI_3D	1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,6,5,16,17,14,15,7,12,8,10,11,9,13,23,20,19,22,21/E:(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;;s9d13;s10s11;s13s14s15;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.5698,2.7289,0;-.6989,4.5406,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;-2.8144,-1.5582,0;
Duplicates	DB00363_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00363_p0.sdf