CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193961 (2536520)

Formula C₂₄H₂₃ClFN₅O₃

MW 483.93

InChIKey UWKMEEDDRJBVMR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

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 3.71

logP 4.9652

PSA 102.48

MR 132.605

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.56779

PM7_Total_Energy_ev -5807.12946

PM7_Electronic_Energy_ev -55698.93077

PM7_Dipole_Debye 9.15015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 400.32

PM7_COSMO_Volue_cubic_ang 545.11

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 3.2433391075577425

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

SMILES c1cc(ccc1C)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)Cc1ccc(cc1)C)F)Cl

InChI 1/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1

AuxInfo 1/1/N:23,18,1,2,3,4,6,5,19,20,7,24,21,10,11,8,14,12,9,13,15,17,16,22,34,33,29,25,27,28,26,31,30,32/E:(3,4)(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s1d2;s3d4;s5d9;s9;s6d13;d8;;s8;;s18;s18;;s9s19s21;s10;s11;d7;s15s24s25;s12s16;s17s20s21;s15;d16;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s27;s29;s29;/rC: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;5.1292,2.1857,0;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;6.0806,2.4934,0;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;5.2943,.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;6.2345,2.0177,0;5.9268,2.9692,0;6.5564,2.6473,0;2.4186,.7837,0;2.1109,1.7352,0;-4.6386,-3.4254,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5193961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.sdf

Formula	C₂₄H₂₃ClFN₅O₃
MW	483.93
InChIKey	UWKMEEDDRJBVMR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
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	3.71
logP	4.9652
PSA	102.48
MR	132.605
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.56779
PM7_Total_Energy_ev	-5807.12946
PM7_Electronic_Energy_ev	-55698.93077
PM7_Dipole_Debye	9.15015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	400.32
PM7_COSMO_Volue_cubic_ang	545.11
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	3.2433391075577425
OPENEYE_Name	(4~{R})-1'-[5-amino-1-(p-tolylmethyl)pyrazole-4-carbonyl]-6-chloro-5-fluoro-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILES	c1cc(ccc1C)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)Cc1ccc(cc1)C)F)Cl
InChI	1/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1
AuxInfo	1/1/N:23,18,1,2,3,4,6,5,19,20,7,24,21,10,11,8,14,12,9,13,15,17,16,22,34,33,29,25,27,28,26,31,30,32/E:(3,4)(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s1d2;s3d4;s5d9;s9;s6d13;d8;;s8;;s18;s18;;s9s19s21;s10;s11;d7;s15s24s25;s12s16;s17s20s21;s15;d16;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s27;s29;s29;/rC: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;5.1292,2.1857,0;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;6.0806,2.4934,0;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;5.2943,.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;6.2345,2.0177,0;5.9268,2.9692,0;6.5564,2.6473,0;2.4186,.7837,0;2.1109,1.7352,0;-4.6386,-3.4254,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5193961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193961.sdf