CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188433_p0 (2530406)

Formula C₁₉H₂₅ClN₄O₃

MW 392.88

InChIKey PFMMJDPMFCVRCB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.8909

PSA 99.36

MR 106.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.42884

PM7_Total_Energy_ev -4568.71438

PM7_Electronic_Energy_ev -35745.88669

PM7_Dipole_Debye 2.80078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 415.13

PM7_COSMO_Volue_cubic_ang 473.4

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.214514312310915

OPENEYE_Name methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-5-chloro-3-pyridyl]-2-pyridyl]carbamate

SMILES c1cnc(cc1c2cc(c(nc2)OCC(C)(CC(C)C)N)Cl)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1cnc(c(c1)Cl)OC[C@](CC(C)C)(N)C

InChI 1/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/f/h24H

InChI_3D 1S/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/t19-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,4,2,3,16,5,17,18,6,7,8,9,10,11,19,27,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d3;d2s5s6;s2;s3;d8;;;;;;;;s12s13s16;s14s16s17;s4d9;d5s10;s19;s9s11;d11;s10s17;s11s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:-.8675,.4975,0;-.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;.8698,-1.5039,0;;0,-1,0;-.8697,-2.5013,0;.8675,1.5027,0;.0001,-3.0052,0;2.5995,1.4976,0;2.9472,-6.8842,0;4.3148,-6.5242,0;2.2272,-4.1489,0;4.3316,1.4925,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7233,-5.0128,0;0,2.0104,0;.8743,-2.509,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;-1.7372,-2.9988,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,-1.2532,0;2.5153,-6.6323,0;3.3791,-7.1361,0;2.6953,-7.3161,0;4.0629,-6.9561,0;4.5667,-6.0923,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.7029,-5.5885,0;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;

Duplicates CHEMBL5188433_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.sdf

Formula	C₁₉H₂₅ClN₄O₃
MW	392.88
InChIKey	PFMMJDPMFCVRCB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.8909
PSA	99.36
MR	106.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.42884
PM7_Total_Energy_ev	-4568.71438
PM7_Electronic_Energy_ev	-35745.88669
PM7_Dipole_Debye	2.80078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	415.13
PM7_COSMO_Volue_cubic_ang	473.4
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.214514312310915
OPENEYE_Name	methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-5-chloro-3-pyridyl]-2-pyridyl]carbamate
SMILES	c1cnc(cc1c2cc(c(nc2)OCC(C)(CC(C)C)N)Cl)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1cnc(c(c1)Cl)OC[C@](CC(C)C)(N)C
InChI	1/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/f/h24H
InChI_3D	1S/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/t19-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,4,2,3,16,5,17,18,6,7,8,9,10,11,19,27,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d3;d2s5s6;s2;s3;d8;;;;;;;;s12s13s16;s14s16s17;s4d9;d5s10;s19;s9s11;d11;s10s17;s11s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:-.8675,.4975,0;-.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;.8698,-1.5039,0;;0,-1,0;-.8697,-2.5013,0;.8675,1.5027,0;.0001,-3.0052,0;2.5995,1.4976,0;2.9472,-6.8842,0;4.3148,-6.5242,0;2.2272,-4.1489,0;4.3316,1.4925,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7233,-5.0128,0;0,2.0104,0;.8743,-2.509,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;-1.7372,-2.9988,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,-1.2532,0;2.5153,-6.6323,0;3.3791,-7.1361,0;2.6953,-7.3161,0;4.0629,-6.9561,0;4.5667,-6.0923,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.7029,-5.5885,0;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;
Duplicates	CHEMBL5188433_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p0.sdf