CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189950_p0 (2532094)

Formula C₁₉H₁₈ClN₃O

MW 339.82

InChIKey KXUAVVMRRVGZJI-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 63.09181

PM7_Total_Energy_ev -3695.30547

PM7_Electronic_Energy_ev -29224.92111

PM7_Dipole_Debye 4.51297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 335.25

PM7_COSMO_Volue_cubic_ang 406.2

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.6478103609209707

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

SMILES c1cc(cc(c1)Cl)c2c3c(nn2Cc4cccc(c4)O)CN(C3)C

Canonical_SMILES Oc1cccc(c1)Cn1nc2c(c1c1cccc(c1)Cl)CN(C2)C

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

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

AuxInfo 1/0/N:18,2,1,4,3,6,5,8,7,19,16,17,11,9,13,12,10,15,14,24,20,22,21,23/rA:42cCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3d7;;s4d8;d5s8;d6s7;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:-.9825,2.9294,0;-3.5099,-.8344,0;-.679,1.9765,0;-2.5099,-.8401,0;-4.005,.0405,0;-.3034,3.6705,0;.9758,2.4984,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.6792,3.4588,0;.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;1.3548,4.1961,0;-1.4708,3.0368,0;-3.763,-1.2656,0;-1.0167,1.6078,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-.4552,4.1469,0;1.4637,2.3887,0;-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 CHEMBL5189950_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.sdf

Formula	C₁₉H₁₈ClN₃O
MW	339.82
InChIKey	KXUAVVMRRVGZJI-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	63.09181
PM7_Total_Energy_ev	-3695.30547
PM7_Electronic_Energy_ev	-29224.92111
PM7_Dipole_Debye	4.51297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	335.25
PM7_COSMO_Volue_cubic_ang	406.2
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.6478103609209707
OPENEYE_Name	3-[[(5~{R})-3-(3-chlorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
SMILES	c1cc(cc(c1)Cl)c2c3c(nn2Cc4cccc(c4)O)CN(C3)C
Canonical_SMILES	Oc1cccc(c1)Cn1nc2c(c1c1cccc(c1)Cl)CN(C2)C
InChI	1/C19H18ClN3O/c1-22-11-17-18(12-22)21-23(10-13-4-2-7-16(24)8-13)19(17)14-5-3-6-15(20)9-14/h2-9,24H,10-12H2,1H3
InChI_3D	1S/C19H18ClN3O/c1-22-11-17-18(12-22)21-23(10-13-4-2-7-16(24)8-13)19(17)14-5-3-6-15(20)9-14/h2-9,24H,10-12H2,1H3
AuxInfo	1/0/N:18,2,1,4,3,6,5,8,7,19,16,17,11,9,13,12,10,15,14,24,20,22,21,23/rA:42cCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3d7;;s4d8;d5s8;d6s7;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:-.9825,2.9294,0;-3.5099,-.8344,0;-.679,1.9765,0;-2.5099,-.8401,0;-4.005,.0405,0;-.3034,3.6705,0;.9758,2.4984,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.6792,3.4588,0;.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;1.3548,4.1961,0;-1.4708,3.0368,0;-3.763,-1.2656,0;-1.0167,1.6078,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-.4552,4.1469,0;1.4637,2.3887,0;-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	CHEMBL5189950_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p0.sdf