CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192366 (2534737)

Formula C₂₃H₂₁ClFN₅O₃

MW 469.9

InChIKey GZJMYPKPSPANNT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.6568

PSA 102.48

MR 127.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.10348

PM7_Total_Energy_ev -5656.96616

PM7_Electronic_Energy_ev -52930.16839

PM7_Dipole_Debye 8.53465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 386.29

PM7_COSMO_Volue_cubic_ang 522.19

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.2668893464942137

OPENEYE_Name (4~{R})-1'-(5-amino-1-benzyl-pyrazole-4-carbonyl)-6-chloro-5-fluoro-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one

SMILES c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N

Canonical_SMILES O=C1Nc2ccc(c(c2[C@]2(O1)CCCN(C2)C(=O)c1cnn(c1N)Cc1ccccc1)F)Cl

InChI 1/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/f/h28H

InChI_3D 1S/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,18,4,5,7,6,19,20,8,23,21,11,9,14,12,10,13,15,17,16,22,33,32,28,24,26,27,25,30,29,31/E:(2,3)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d9;;s9;;s18;s18;;s10s19s21;s11;d8;s15s23s24;s12s16;s17s20s21;s15;d16;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s26;s28;s28;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-2.9442,-4.0412,0;-1.9498,-4.1471,0;-.3065,.9518,0;;-2.7609,-2.3189,0;3.2163,1.5672,0;-3.3498,-3.1271,0;-1.7665,-2.4247,0;-1.361,-3.3388,0;1.0015,0,0;-4.7497,-2.1072,0;-.5888,-.8082,0;-2.9832,.3175,0;-3.572,-.4907,0;-1.9888,.2117,0;-2.1721,-1.5107,0;-3.1665,-1.4048,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-4.3442,-3.0213,0;-1.5832,-.7024,0;1.5883,-.8097,0;-5.7441,-2.0014,0;-.1833,-1.7223,0;-4.1608,-1.299,0;-1.1777,-1.6165,0;-.3666,-3.4446,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-3.2387,-4.4453,0;-1.7471,-4.6041,0;-.7821,1.1061,0;-3.4323,.5373,0;-2.8447,.7979,0;-3.9869,-.7698,0;-3.9189,-.1306,0;-2.023,.7105,0;-1.5035,.332,0;-1.723,-1.7304,0;-2.3105,-1.9911,0;2.4186,.7837,0;2.1109,1.7352,0;-4.6386,-3.4254,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5192366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.sdf

Formula	C₂₃H₂₁ClFN₅O₃
MW	469.9
InChIKey	GZJMYPKPSPANNT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.6568
PSA	102.48
MR	127.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.10348
PM7_Total_Energy_ev	-5656.96616
PM7_Electronic_Energy_ev	-52930.16839
PM7_Dipole_Debye	8.53465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	386.29
PM7_COSMO_Volue_cubic_ang	522.19
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.2668893464942137
OPENEYE_Name	(4~{R})-1'-(5-amino-1-benzyl-pyrazole-4-carbonyl)-6-chloro-5-fluoro-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILES	c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
Canonical_SMILES	O=C1Nc2ccc(c(c2[C@]2(O1)CCCN(C2)C(=O)c1cnn(c1N)Cc1ccccc1)F)Cl
InChI	1/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/f/h28H
InChI_3D	1S/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,18,4,5,7,6,19,20,8,23,21,11,9,14,12,10,13,15,17,16,22,33,32,28,24,26,27,25,30,29,31/E:(2,3)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d9;;s9;;s18;s18;;s10s19s21;s11;d8;s15s23s24;s12s16;s17s20s21;s15;d16;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s26;s28;s28;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-2.9442,-4.0412,0;-1.9498,-4.1471,0;-.3065,.9518,0;;-2.7609,-2.3189,0;3.2163,1.5672,0;-3.3498,-3.1271,0;-1.7665,-2.4247,0;-1.361,-3.3388,0;1.0015,0,0;-4.7497,-2.1072,0;-.5888,-.8082,0;-2.9832,.3175,0;-3.572,-.4907,0;-1.9888,.2117,0;-2.1721,-1.5107,0;-3.1665,-1.4048,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-4.3442,-3.0213,0;-1.5832,-.7024,0;1.5883,-.8097,0;-5.7441,-2.0014,0;-.1833,-1.7223,0;-4.1608,-1.299,0;-1.1777,-1.6165,0;-.3666,-3.4446,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-3.2387,-4.4453,0;-1.7471,-4.6041,0;-.7821,1.1061,0;-3.4323,.5373,0;-2.8447,.7979,0;-3.9869,-.7698,0;-3.9189,-.1306,0;-2.023,.7105,0;-1.5035,.332,0;-1.723,-1.7304,0;-2.3105,-1.9911,0;2.4186,.7837,0;2.1109,1.7352,0;-4.6386,-3.4254,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5192366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192366.sdf