CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196031 (2538793)

Formula C₂₀H₁₅ClN₄O

MW 362.82

InChIKey HTTKSSUJVRSJON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.2018

PSA 63.57

MR 105.16

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.47063

PM7_Total_Energy_ev -3964.08195

PM7_Electronic_Energy_ev -30871.86447

PM7_Dipole_Debye 4.39029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 360.19

PM7_COSMO_Volue_cubic_ang 409.48

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.3035634388412016

OPENEYE_Name 3-chloro-5-[(~{E})-cinnamyl]-11~{H}-pyrimido[5,4-b][1,4]benzodiazepin-6-one

SMILES c1ccc(cc1)C=CCN2c3c(cnc(n3)Cl)Nc4ccccc4C2=O

Canonical_SMILES Clc1ncc2c(n1)n(C/C=C/c1ccccc1)c(=O)c1c([nH]2)cccc1

InChI 1/C20H15ClN4O/c21-20-22-13-17-18(24-20)25(12-6-9-14-7-2-1-3-8-14)19(26)15-10-4-5-11-16(15)23-17/h1-11,13,23H,12H2

InChI_3D 1S/C20H15ClN4O/c21-20-22-13-17-18(24-20)25(12-6-9-14-7-2-1-3-8-14)19(26)15-10-4-5-11-16(15)23-17/h1-11,13,23H,12H2/b9-6+

AuxInfo 1/0/N:1,3,4,2,5,19,7,8,18,6,9,20,10,12,11,13,14,15,17,16,26,21,23,22,24,25/E:(2,3)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10;s14;;s11;s12;w18;s19;s10d16;d15s16;s13s14;s15s17s20;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s23;/rC:-6.5122,5.7328,0;;-5.5146,5.663,0;-7.0763,4.9071,0;-.2102,-.9833,0;-.7466,.6767,0;-5.0767,4.7582,0;-6.6384,4.0023,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-5.6364,3.9233,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-5.2007,3.0232,0;-4.2033,2.9504,0;-3.7677,2.0503,0;-5.4299,-1.0265,0;-4.9235,.647,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-1.8947,2.0529,0;-6.6183,.247,0;-6.7301,6.1829,0;.4759,.1535,0;-5.2344,6.0771,0;-7.575,4.9442,0;.1605,-1.3188,0;-.6427,1.1658,0;-4.5779,4.7233,0;-6.9205,3.5895,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.4815,2.6095,0;-3.9225,3.3641,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;

Duplicates CHEMBL5196031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.sdf

Formula	C₂₀H₁₅ClN₄O
MW	362.82
InChIKey	HTTKSSUJVRSJON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.2018
PSA	63.57
MR	105.16
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.47063
PM7_Total_Energy_ev	-3964.08195
PM7_Electronic_Energy_ev	-30871.86447
PM7_Dipole_Debye	4.39029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	360.19
PM7_COSMO_Volue_cubic_ang	409.48
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.3035634388412016
OPENEYE_Name	3-chloro-5-[(~{E})-cinnamyl]-11~{H}-pyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILES	c1ccc(cc1)C=CCN2c3c(cnc(n3)Cl)Nc4ccccc4C2=O
Canonical_SMILES	Clc1ncc2c(n1)n(C/C=C/c1ccccc1)c(=O)c1c([nH]2)cccc1
InChI	1/C20H15ClN4O/c21-20-22-13-17-18(24-20)25(12-6-9-14-7-2-1-3-8-14)19(26)15-10-4-5-11-16(15)23-17/h1-11,13,23H,12H2
InChI_3D	1S/C20H15ClN4O/c21-20-22-13-17-18(24-20)25(12-6-9-14-7-2-1-3-8-14)19(26)15-10-4-5-11-16(15)23-17/h1-11,13,23H,12H2/b9-6+
AuxInfo	1/0/N:1,3,4,2,5,19,7,8,18,6,9,20,10,12,11,13,14,15,17,16,26,21,23,22,24,25/E:(2,3)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10;s14;;s11;s12;w18;s19;s10d16;d15s16;s13s14;s15s17s20;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s23;/rC:-6.5122,5.7328,0;;-5.5146,5.663,0;-7.0763,4.9071,0;-.2102,-.9833,0;-.7466,.6767,0;-5.0767,4.7582,0;-6.6384,4.0023,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-5.6364,3.9233,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-5.2007,3.0232,0;-4.2033,2.9504,0;-3.7677,2.0503,0;-5.4299,-1.0265,0;-4.9235,.647,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-1.8947,2.0529,0;-6.6183,.247,0;-6.7301,6.1829,0;.4759,.1535,0;-5.2344,6.0771,0;-7.575,4.9442,0;.1605,-1.3188,0;-.6427,1.1658,0;-4.5779,4.7233,0;-6.9205,3.5895,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.4815,2.6095,0;-3.9225,3.3641,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;
Duplicates	CHEMBL5196031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196031.sdf