CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15132 (12257)

Formula C₂₃H₂₁ClFN₇O₄

MW 513.92

InChIKey YUHNXUAATAMVKD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.49

logP 2.1166

PSA 131.67

MR 133.033

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.19931

PM7_Total_Energy_ev -6322.87627

PM7_Electronic_Energy_ev -59039.22308

PM7_Dipole_Debye 3.57633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 442.17

PM7_COSMO_Volue_cubic_ang 569.74

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.513782462865357

OPENEYE_Name [(1~{R})-2-[(3~{S})-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxo-ethyl] propanoate

SMILES c1cc(ccc1C(C(=O)N2C(CC=N2)C(=O)NCc3cc(ccc3n4cnnn4)Cl)OC(=O)CC)F

Canonical_SMILES CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1n1cnnn1)c1ccc(cc1)F

InChI 1/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/f/h26H

InChI_3D 1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1

AuxInfo 1/1/N:20,22,1,2,6,4,5,3,18,14,7,21,8,9,10,13,12,11,19,17,23,15,16,36,35,30,24,27,25,26,28,29,33,31,32,34/E:(3,4)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s7;s3d10;s4d5;s6d7;;;;;s14;s15s18;;s10;s17s20;s9s16;d8;s24;d25;d14;s8s11s26;s16s19s27;s15s21;d15;d16;d17;s17s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s30;/rC:8.9493,-1.723,0;7.9266,-3.1245,0;-.0625,2.0871,0;9.7613,-2.3155,0;8.7386,-3.717,0;-.064,3.0923,0;1.671,3.0949,0;;8.0361,-2.1305,0;1.6725,2.0897,0;.8058,1.5909,0;9.6601,-3.3155,0;.8027,3.6013,0;7.187,1.5242,0;4.2706,1.5899,0;6.4204,-.9516,0;5.6445,-2.2423,0;6.191,1.6294,0;5.7862,.715,0;4.4656,-3.8579,0;2.5386,1.5898,0;5.0551,-3.0501,0;7.2282,-1.541,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;7.3971,.5449,0;.8073,.5909,0;6.527,.0427,0;3.4046,1.0899,0;4.2705,2.5899,0;5.5061,-1.3565,0;5.2396,-1.3279,0;6.6388,-2.3489,0;10.4679,-3.9049,0;.8012,4.6013,0;9.0019,-1.2257,0;7.4691,-3.3263,0;-.4948,1.8358,0;10.2179,-2.1117,0;8.6839,-4.214,0;-.4982,3.3403,0;2.1043,3.3443,0;-.4756,.1543,0;7.5213,1.896,0;6.2948,2.1185,0;5.7153,1.7833,0;5.4916,.3111,0;4.8695,-4.1526,0;4.0617,-3.5632,0;4.1709,-4.2618,0;2.7885,2.0228,0;2.2886,1.1568,0;5.459,-3.3448,0;4.6512,-2.7554,0;7.523,-1.1371,0;3.4047,.5899,0;

Duplicates DB15132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.sdf

Formula	C₂₃H₂₁ClFN₇O₄
MW	513.92
InChIKey	YUHNXUAATAMVKD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.49
logP	2.1166
PSA	131.67
MR	133.033
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.19931
PM7_Total_Energy_ev	-6322.87627
PM7_Electronic_Energy_ev	-59039.22308
PM7_Dipole_Debye	3.57633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	442.17
PM7_COSMO_Volue_cubic_ang	569.74
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.513782462865357
OPENEYE_Name	[(1~{R})-2-[(3~{S})-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxo-ethyl] propanoate
SMILES	c1cc(ccc1C(C(=O)N2C(CC=N2)C(=O)NCc3cc(ccc3n4cnnn4)Cl)OC(=O)CC)F
Canonical_SMILES	CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1n1cnnn1)c1ccc(cc1)F
InChI	1/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/f/h26H
InChI_3D	1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1
AuxInfo	1/1/N:20,22,1,2,6,4,5,3,18,14,7,21,8,9,10,13,12,11,19,17,23,15,16,36,35,30,24,27,25,26,28,29,33,31,32,34/E:(3,4)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s7;s3d10;s4d5;s6d7;;;;;s14;s15s18;;s10;s17s20;s9s16;d8;s24;d25;d14;s8s11s26;s16s19s27;s15s21;d15;d16;d17;s17s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s30;/rC:8.9493,-1.723,0;7.9266,-3.1245,0;-.0625,2.0871,0;9.7613,-2.3155,0;8.7386,-3.717,0;-.064,3.0923,0;1.671,3.0949,0;;8.0361,-2.1305,0;1.6725,2.0897,0;.8058,1.5909,0;9.6601,-3.3155,0;.8027,3.6013,0;7.187,1.5242,0;4.2706,1.5899,0;6.4204,-.9516,0;5.6445,-2.2423,0;6.191,1.6294,0;5.7862,.715,0;4.4656,-3.8579,0;2.5386,1.5898,0;5.0551,-3.0501,0;7.2282,-1.541,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;7.3971,.5449,0;.8073,.5909,0;6.527,.0427,0;3.4046,1.0899,0;4.2705,2.5899,0;5.5061,-1.3565,0;5.2396,-1.3279,0;6.6388,-2.3489,0;10.4679,-3.9049,0;.8012,4.6013,0;9.0019,-1.2257,0;7.4691,-3.3263,0;-.4948,1.8358,0;10.2179,-2.1117,0;8.6839,-4.214,0;-.4982,3.3403,0;2.1043,3.3443,0;-.4756,.1543,0;7.5213,1.896,0;6.2948,2.1185,0;5.7153,1.7833,0;5.4916,.3111,0;4.8695,-4.1526,0;4.0617,-3.5632,0;4.1709,-4.2618,0;2.7885,2.0228,0;2.2886,1.1568,0;5.459,-3.3448,0;4.6512,-2.7554,0;7.523,-1.1371,0;3.4047,.5899,0;
Duplicates	DB15132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15132.sdf