CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195627_t1 (2538362)

Formula C₁₉H₁₈ClFN₆O₃

MW 432.84

InChIKey VZYLVUZCSOJSCX-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.5656

PSA 113.93

MR 106.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.82379

PM7_Total_Energy_ev -5310.55702

PM7_Electronic_Energy_ev -40070.36088

PM7_Dipole_Debye 4.26439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 424.83

PM7_COSMO_Volue_cubic_ang 469.39

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.964087175286684

OPENEYE_Name 2~{H}-triazol-4-ylmethyl ~{N}-[(6~{S})-3-[(3-chloro-4-fluoro-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate

SMILES c1cc(c(cc1NC(=O)c2c3c(cn2C)C(CC3)NC(=O)OCc4cn[nH]n4)Cl)F

Canonical_SMILES O=C(N[C@H]1CCc2c1cn(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1n[nH]nc1

InChI 1/C19H18ClFN6O3/c1-27-8-13-12(17(27)18(28)23-10-2-4-15(21)14(20)6-10)3-5-16(13)24-19(29)30-9-11-7-22-26-25-11/h2,4,6-8,16H,3,5,9H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)/f/h23-24,26H

InChI_3D 1S/C19H18ClFN6O3/c1-27-8-13-12(17(27)18(28)23-10-2-4-15(21)14(20)6-10)3-5-16(13)24-19(29)30-9-11-7-22-26-25-11/h2,4,6-8,16H,3,5,9H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)/t16-/m0/s1

AuxInfo 1/1/N:18,1,15,2,16,3,5,4,19,8,12,7,6,10,9,17,11,13,14,30,29,22,24,25,20,21,23,26,27,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;d7;s5;s11;;s7;s15;s6s16;;s12;d12;s20;d5s21;s4s11s18;s8s13;s14s17;d13;d14;s14s19;s9;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s24;s25;/rC:1.7893,4.1954,0;2.0966,5.1471,0;3.4389,3.6575,0;2.4914,-.8227,0;-1.3855,-5.0538,0;1.5367,-.5072,0;1.5412,.4929,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;4.0866,-.0173,0;.206,-4.2552,0;-.078,-6.0134,0;-.8939,-6.5994,0;-1.6998,-6.0047,0;3.0866,-.0122,0;2.144,2.4993,0;.9866,-1.7272,0;3.7898,1.9598,0;-.599,-2.4243,0;.7975,-3.4489,0;3.3874,6.3066,0;4.7346,4.818,0;1.3001,4.092,0;1.7619,5.5185,0;3.7719,3.2845,0;2.6435,-1.299,0;-1.6768,-4.6474,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.1972,-3.9594,0;.6091,-4.551,0;-.8972,-7.0994,0;1.6546,2.3966,0;1.4836,-1.7818,0;

Duplicates CHEMBL5195627_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.sdf

Formula	C₁₉H₁₈ClFN₆O₃
MW	432.84
InChIKey	VZYLVUZCSOJSCX-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.5656
PSA	113.93
MR	106.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.82379
PM7_Total_Energy_ev	-5310.55702
PM7_Electronic_Energy_ev	-40070.36088
PM7_Dipole_Debye	4.26439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	424.83
PM7_COSMO_Volue_cubic_ang	469.39
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.964087175286684
OPENEYE_Name	2~{H}-triazol-4-ylmethyl ~{N}-[(6~{S})-3-[(3-chloro-4-fluoro-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate
SMILES	c1cc(c(cc1NC(=O)c2c3c(cn2C)C(CC3)NC(=O)OCc4cn[nH]n4)Cl)F
Canonical_SMILES	O=C(N[C@H]1CCc2c1cn(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1n[nH]nc1
InChI	1/C19H18ClFN6O3/c1-27-8-13-12(17(27)18(28)23-10-2-4-15(21)14(20)6-10)3-5-16(13)24-19(29)30-9-11-7-22-26-25-11/h2,4,6-8,16H,3,5,9H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)/f/h23-24,26H
InChI_3D	1S/C19H18ClFN6O3/c1-27-8-13-12(17(27)18(28)23-10-2-4-15(21)14(20)6-10)3-5-16(13)24-19(29)30-9-11-7-22-26-25-11/h2,4,6-8,16H,3,5,9H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)/t16-/m0/s1
AuxInfo	1/1/N:18,1,15,2,16,3,5,4,19,8,12,7,6,10,9,17,11,13,14,30,29,22,24,25,20,21,23,26,27,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;d7;s5;s11;;s7;s15;s6s16;;s12;d12;s20;d5s21;s4s11s18;s8s13;s14s17;d13;d14;s14s19;s9;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;s24;s25;/rC:1.7893,4.1954,0;2.0966,5.1471,0;3.4389,3.6575,0;2.4914,-.8227,0;-1.3855,-5.0538,0;1.5367,-.5072,0;1.5412,.4929,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;4.0866,-.0173,0;.206,-4.2552,0;-.078,-6.0134,0;-.8939,-6.5994,0;-1.6998,-6.0047,0;3.0866,-.0122,0;2.144,2.4993,0;.9866,-1.7272,0;3.7898,1.9598,0;-.599,-2.4243,0;.7975,-3.4489,0;3.3874,6.3066,0;4.7346,4.818,0;1.3001,4.092,0;1.7619,5.5185,0;3.7719,3.2845,0;2.6435,-1.299,0;-1.6768,-4.6474,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.1972,-3.9594,0;.6091,-4.551,0;-.8972,-7.0994,0;1.6546,2.3966,0;1.4836,-1.7818,0;
Duplicates	CHEMBL5195627_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195627_t1.sdf