CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194600 (2537219)

Formula C₁₉H₁₅ClN₄O₂

MW 366.81

InChIKey ZSLONNHXGSCVER-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.5453

PSA 72.8

MR 101.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.88947

PM7_Total_Energy_ev -4136.74734

PM7_Electronic_Energy_ev -32344.70843

PM7_Dipole_Debye 5.08595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 352.12

PM7_COSMO_Volue_cubic_ang 405.82

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.275860611148422

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

SMILES c1ccc2c(c1)C(=O)N(c3c(cnc(n3)Cl)N2)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cn1c2nc(Cl)ncc2[nH]c2c(c1=O)cccc2

InChI 1/C19H15ClN4O2/c1-26-13-8-6-12(7-9-13)11-24-17-16(10-21-19(20)23-17)22-15-5-3-2-4-14(15)18(24)25/h2-10,22H,11H2,1H3

InChI_3D 1S/C19H15ClN4O2/c1-26-13-8-6-12(7-9-13)11-24-17-16(10-21-19(20)23-17)22-15-5-3-2-4-14(15)18(24)25/h2-10,22H,11H2,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,9,19,11,14,10,12,13,15,17,16,26,20,22,21,23,24,25/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;d9;s7d8;s13;;s10;;s11;s9d16;d15s16;s12s13;s15s17s19;d17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-3.6392,3.7762,0;-5.2009,3.0203,0;-1.1671,-1.29,0;-4.0772,4.6809,0;-5.6389,3.9251,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-4.2033,2.9504,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.0792,4.76,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-4.9532,6.4874,0;-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;-5.5149,5.6601,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-3.1406,3.7391,0;-5.4812,2.6062,0;-1.2723,-1.7788,0;-3.7951,5.0938,0;-6.1376,3.96,0;-4.3458,-1.8072,0;-4.5395,6.2066,0;-5.3669,6.7683,0;-4.6724,6.9011,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;

Duplicates CHEMBL5194600

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.sdf

Formula	C₁₉H₁₅ClN₄O₂
MW	366.81
InChIKey	ZSLONNHXGSCVER-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.5453
PSA	72.8
MR	101.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.88947
PM7_Total_Energy_ev	-4136.74734
PM7_Electronic_Energy_ev	-32344.70843
PM7_Dipole_Debye	5.08595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	352.12
PM7_COSMO_Volue_cubic_ang	405.82
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.275860611148422
OPENEYE_Name	3-chloro-5-[(4-methoxyphenyl)methyl]-11~{H}-pyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3c(cnc(n3)Cl)N2)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cn1c2nc(Cl)ncc2[nH]c2c(c1=O)cccc2
InChI	1/C19H15ClN4O2/c1-26-13-8-6-12(7-9-13)11-24-17-16(10-21-19(20)23-17)22-15-5-3-2-4-14(15)18(24)25/h2-10,22H,11H2,1H3
InChI_3D	1S/C19H15ClN4O2/c1-26-13-8-6-12(7-9-13)11-24-17-16(10-21-19(20)23-17)22-15-5-3-2-4-14(15)18(24)25/h2-10,22H,11H2,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,9,19,11,14,10,12,13,15,17,16,26,20,22,21,23,24,25/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;d9;s7d8;s13;;s10;;s11;s9d16;d15s16;s12s13;s15s17s19;d17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-3.6392,3.7762,0;-5.2009,3.0203,0;-1.1671,-1.29,0;-4.0772,4.6809,0;-5.6389,3.9251,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-4.2033,2.9504,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.0792,4.76,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-4.9532,6.4874,0;-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;-5.5149,5.6601,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-3.1406,3.7391,0;-5.4812,2.6062,0;-1.2723,-1.7788,0;-3.7951,5.0938,0;-6.1376,3.96,0;-4.3458,-1.8072,0;-4.5395,6.2066,0;-5.3669,6.7683,0;-4.6724,6.9011,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-2.8144,-1.5582,0;
Duplicates	CHEMBL5194600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194600.sdf