CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05766_p0 (5555)

Formula C₁₇H₁₇ClN₄

MW 312.8

InChIKey JNNOSTQEZICQQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.2208

PSA 39.66

MR 105.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.58963

PM7_Total_Energy_ev -3328.06204

PM7_Electronic_Energy_ev -25436.58904

PM7_Dipole_Debye 4.7834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.063

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 317.8

PM7_COSMO_Volue_cubic_ang 362.82

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.063

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 2.6735749931450505

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

SMILES c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCNCC4

Canonical_SMILES Clc1ccc2c(c1)N=C(N1CCNCC1)c1c(N2)cccc1

InChI 1/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

InChI_3D 1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

AuxInfo 1/0/N:1,2,3,4,6,5,14,15,16,17,7,12,8,10,11,9,13,22,20,19,18,21/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;s9d13;s10s11;s14s15;s13s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;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;-.1327,3.7164,0;-1.6963,4.4679,0;-.5681,2.8105,0;-2.1317,3.562,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-.6989,4.5406,0;-1.5698,2.7289,0;-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;.2243,4.0664,0;.2737,3.4252,0;-2.1776,4.6034,0;-1.646,4.9654,0;-.0865,2.6764,0;-.6156,2.3128,0;-2.4907,3.214,0;-2.5373,3.8544,0;-2.8144,-1.5582,0;-.4823,4.9913,0;

Duplicates DB05766_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.sdf

Formula	C₁₇H₁₇ClN₄
MW	312.8
InChIKey	JNNOSTQEZICQQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.2208
PSA	39.66
MR	105.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.58963
PM7_Total_Energy_ev	-3328.06204
PM7_Electronic_Energy_ev	-25436.58904
PM7_Dipole_Debye	4.7834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.063
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	317.8
PM7_COSMO_Volue_cubic_ang	362.82
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.063
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	2.6735749931450505
OPENEYE_Name	3-chloro-6-piperazin-1-yl-11~{H}-benzo[b][1,4]benzodiazepine
SMILES	c1ccc2c(c1)C(=Nc3cc(ccc3N2)Cl)N4CCNCC4
Canonical_SMILES	Clc1ccc2c(c1)N=C(N1CCNCC1)c1c(N2)cccc1
InChI	1/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChI_3D	1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
AuxInfo	1/0/N:1,2,3,4,6,5,14,15,16,17,7,12,8,10,11,9,13,22,20,19,18,21/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;s9d13;s10s11;s14s15;s13s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;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;-.1327,3.7164,0;-1.6963,4.4679,0;-.5681,2.8105,0;-2.1317,3.562,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-.6989,4.5406,0;-1.5698,2.7289,0;-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;.2243,4.0664,0;.2737,3.4252,0;-2.1776,4.6034,0;-1.646,4.9654,0;-.0865,2.6764,0;-.6156,2.3128,0;-2.4907,3.214,0;-2.5373,3.8544,0;-2.8144,-1.5582,0;-.4823,4.9913,0;
Duplicates	DB05766_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05766_p0.sdf