CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195081_p0 (2537750)

Formula C₁₉H₁₈ClN₃O

MW 339.82

InChIKey XJVXZWRORYUCAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.8407

PSA 41.29

MR 99.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.41404

PM7_Total_Energy_ev -3695.35461

PM7_Electronic_Energy_ev -29460.53592

PM7_Dipole_Debye 3.12392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 330.44

PM7_COSMO_Volue_cubic_ang 403.93

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.605232200849363

OPENEYE_Name 3-[[(5~{R})-3-(2-chlorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)O)CN(C3)C)Cl

Canonical_SMILES CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)O)c1ccccc1Cl

InChI 1/C19H18ClN3O/c1-22-11-16-18(12-22)21-23(10-13-5-4-6-14(24)9-13)19(16)15-7-2-3-8-17(15)20/h2-9,24H,10-12H2,1H3

InChI_3D 1S/C19H18ClN3O/c1-22-11-16-18(12-22)21-23(10-13-5-4-6-14(24)9-13)19(16)15-7-2-3-8-17(15)20/h2-9,24H,10-12H2,1H3

AuxInfo 1/0/N:18,1,2,3,5,6,4,7,8,19,16,17,11,12,9,10,13,15,14,24,20,22,21,23/rA:42cCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;;s5d8;d6s8;d7s9;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;-4.005,.0405,0;.6697,3.4517,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;-4.5049,.0433,0;1.0058,3.8218,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;-4.4925,1.7842,0;

Duplicates CHEMBL5195081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.sdf

Formula	C₁₉H₁₈ClN₃O
MW	339.82
InChIKey	XJVXZWRORYUCAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.8407
PSA	41.29
MR	99.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.41404
PM7_Total_Energy_ev	-3695.35461
PM7_Electronic_Energy_ev	-29460.53592
PM7_Dipole_Debye	3.12392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	330.44
PM7_COSMO_Volue_cubic_ang	403.93
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.605232200849363
OPENEYE_Name	3-[[(5~{R})-3-(2-chlorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)O)CN(C3)C)Cl
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)O)c1ccccc1Cl
InChI	1/C19H18ClN3O/c1-22-11-16-18(12-22)21-23(10-13-5-4-6-14(24)9-13)19(16)15-7-2-3-8-17(15)20/h2-9,24H,10-12H2,1H3
InChI_3D	1S/C19H18ClN3O/c1-22-11-16-18(12-22)21-23(10-13-5-4-6-14(24)9-13)19(16)15-7-2-3-8-17(15)20/h2-9,24H,10-12H2,1H3
AuxInfo	1/0/N:18,1,2,3,5,6,4,7,8,19,16,17,11,12,9,10,13,15,14,24,20,22,21,23/rA:42cCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;;s5d8;d6s8;d7s9;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;-4.005,.0405,0;.6697,3.4517,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;-4.5049,.0433,0;1.0058,3.8218,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;-4.4925,1.7842,0;
Duplicates	CHEMBL5195081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195081_p0.sdf