CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189950_p7 (2532095)

Formula C₁₉H₁₉ClN₃O

MW 340.83

InChIKey KXUAVVMRRVGZJI-UVTFRRDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.0549

PSA 42.49

MR 100.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.33886

PM7_Total_Energy_ev -3702.59169

PM7_Electronic_Energy_ev -29597.89319

PM7_Dipole_Debye 16.68684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 339.25

PM7_COSMO_Volue_cubic_ang 410.62

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.6845

PM7_Electronigativity_ev 7.6845

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 7.791468564454414

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

SMILES c1cc(cc(c1)Cl)c2c3c(nn2Cc4cccc(c4)O)C[NH+](C3)C

Canonical_SMILES Oc1cccc(c1)Cn1nc2c(c1c1cccc(c1)Cl)C[N@H+](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/p+1/fC19H19ClN3O/h22H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.3786,-1.1981,0;-.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;-4.4925,1.7842,0;3.4572,.3121,0;

Duplicates CHEMBL5189950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.sdf

Formula	C₁₉H₁₉ClN₃O
MW	340.83
InChIKey	KXUAVVMRRVGZJI-UVTFRRDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.0549
PSA	42.49
MR	100.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.33886
PM7_Total_Energy_ev	-3702.59169
PM7_Electronic_Energy_ev	-29597.89319
PM7_Dipole_Debye	16.68684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	339.25
PM7_COSMO_Volue_cubic_ang	410.62
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.6845
PM7_Electronigativity_ev	7.6845
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	7.791468564454414
OPENEYE_Name	3-[[(5~{R})-3-(3-chlorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium-2-yl]methyl]phenol
SMILES	c1cc(cc(c1)Cl)c2c3c(nn2Cc4cccc(c4)O)C[NH+](C3)C
Canonical_SMILES	Oc1cccc(c1)Cn1nc2c(c1c1cccc(c1)Cl)C[N@H+](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/p+1/fC19H19ClN3O/h22H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.3786,-1.1981,0;-.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;-4.4925,1.7842,0;3.4572,.3121,0;
Duplicates	CHEMBL5189950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189950_p7.sdf