CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192445_s0 (2534825)

Formula C₂₃H₂₇ClF₃N₃O₂

MW 469.94

InChIKey LJRCVVXGTSHEFM-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.1337

PSA 61.44

MR 118.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.0347

PM7_Total_Energy_ev -6004.7728

PM7_Electronic_Energy_ev -50548.11368

PM7_Dipole_Debye 2.89523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 429.14

PM7_COSMO_Volue_cubic_ang 518.62

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.4364465707612273

OPENEYE_Name 1-[(1~{S},8~{R})-12-chloro-10-tetracyclo[8.3.1.1^{8,12}.0^{2,7}]pentadeca-2,4,6-trienyl]-3-[1-(2,2,2-trifluoroacetyl)-4-piperidyl]urea

SMILES c1ccc2c(c1)C3CC4(CC2CC(C3)(C4)Cl)NC(=O)NC5CCN(CC5)C(=O)C(F)(F)F

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@](C2)(C[C@@H](C1)c1c3cccc1)Cl)NC1CCN(CC1)C(=O)C(F)(F)F

InChI 1/C23H27ClF3N3O2/c24-21-9-14-11-22(13-21,12-15(10-21)18-4-2-1-3-17(14)18)29-20(32)28-16-5-7-30(8-6-16)19(31)23(25,26)27/h1-4,14-16H,5-13H2,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C23H27ClF3N3O2/c24-21-9-14-11-22(13-21,12-15(10-21)18-4-2-1-3-17(14)18)29-20(32)28-16-5-7-30(8-6-16)19(31)23(25,26)27/h1-4,14-16H,5-13H2,(H2,28,29,32)/t14-,15+,21+,22-

AuxInfo 1/1/N:1,2,3,4,9,10,16,17,13,14,11,12,15,18,19,20,5,6,7,8,22,21,23,32,29,30,31,25,26,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s9;s10;s5s11s13;s6s12s14;s9s10;s11s12s15;s13s14s15;s7;s7s16s17;s8s20;s8s21;d7;d8;s23;s23;s23;s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;/rC:1.5942,-8.57,0;2.5424,-8.2524,0;.845,-7.9076,0;2.7415,-7.2724,0;1.0441,-6.9276,0;1.9924,-6.61,0;0,3.7604,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;.106,-5.3891,0;1.8147,-4.8169,0;4.2216,-6.8916,0;3.2835,-5.3531,0;4.466,-4.9571,0;-.8675,1.5027,0;.8675,1.5027,0;.2046,-6.3842,0;2.3353,-5.6707,0;;.8226,-4.6916,0;4.123,-5.8965,0;.866,4.2604,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.866,4.2604,0;-.2043,-2.4537,0;.366,5.1264,0;1.366,3.3944,0;1.7321,4.7604,0;5.1152,-6.0218,0;1.4946,-9.06,0;2.917,-8.5836,0;.3709,-8.0664,0;3.2156,-7.1137,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3681,-5.5479,0;-.1543,-4.9622,0;1.7654,-4.3193,0;2.2888,-4.6581,0;4.6958,-6.7328,0;4.4819,-7.3185,0;3.0232,-4.9262,0;3.6418,-5.0043,0;4.9356,-5.1286,0;4.6374,-4.4874,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6315,-6.1239,0;2.6841,-6.0289,0;-.321,-.3833,0;1.6161,-1.2553,0;1.9152,-2.9613,0;

Duplicates CHEMBL5192445_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.sdf

Formula	C₂₃H₂₇ClF₃N₃O₂
MW	469.94
InChIKey	LJRCVVXGTSHEFM-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.1337
PSA	61.44
MR	118.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.0347
PM7_Total_Energy_ev	-6004.7728
PM7_Electronic_Energy_ev	-50548.11368
PM7_Dipole_Debye	2.89523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	429.14
PM7_COSMO_Volue_cubic_ang	518.62
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.4364465707612273
OPENEYE_Name	1-[(1~{S},8~{R})-12-chloro-10-tetracyclo[8.3.1.1^{8,12}.0^{2,7}]pentadeca-2,4,6-trienyl]-3-[1-(2,2,2-trifluoroacetyl)-4-piperidyl]urea
SMILES	c1ccc2c(c1)C3CC4(CC2CC(C3)(C4)Cl)NC(=O)NC5CCN(CC5)C(=O)C(F)(F)F
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@](C2)(C[C@@H](C1)c1c3cccc1)Cl)NC1CCN(CC1)C(=O)C(F)(F)F
InChI	1/C23H27ClF3N3O2/c24-21-9-14-11-22(13-21,12-15(10-21)18-4-2-1-3-17(14)18)29-20(32)28-16-5-7-30(8-6-16)19(31)23(25,26)27/h1-4,14-16H,5-13H2,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C23H27ClF3N3O2/c24-21-9-14-11-22(13-21,12-15(10-21)18-4-2-1-3-17(14)18)29-20(32)28-16-5-7-30(8-6-16)19(31)23(25,26)27/h1-4,14-16H,5-13H2,(H2,28,29,32)/t14-,15+,21+,22-
AuxInfo	1/1/N:1,2,3,4,9,10,16,17,13,14,11,12,15,18,19,20,5,6,7,8,22,21,23,32,29,30,31,25,26,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s9;s10;s5s11s13;s6s12s14;s9s10;s11s12s15;s13s14s15;s7;s7s16s17;s8s20;s8s21;d7;d8;s23;s23;s23;s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;/rC:1.5942,-8.57,0;2.5424,-8.2524,0;.845,-7.9076,0;2.7415,-7.2724,0;1.0441,-6.9276,0;1.9924,-6.61,0;0,3.7604,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;.106,-5.3891,0;1.8147,-4.8169,0;4.2216,-6.8916,0;3.2835,-5.3531,0;4.466,-4.9571,0;-.8675,1.5027,0;.8675,1.5027,0;.2046,-6.3842,0;2.3353,-5.6707,0;;.8226,-4.6916,0;4.123,-5.8965,0;.866,4.2604,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.866,4.2604,0;-.2043,-2.4537,0;.366,5.1264,0;1.366,3.3944,0;1.7321,4.7604,0;5.1152,-6.0218,0;1.4946,-9.06,0;2.917,-8.5836,0;.3709,-8.0664,0;3.2156,-7.1137,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3681,-5.5479,0;-.1543,-4.9622,0;1.7654,-4.3193,0;2.2888,-4.6581,0;4.6958,-6.7328,0;4.4819,-7.3185,0;3.0232,-4.9262,0;3.6418,-5.0043,0;4.9356,-5.1286,0;4.6374,-4.4874,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6315,-6.1239,0;2.6841,-6.0289,0;-.321,-.3833,0;1.6161,-1.2553,0;1.9152,-2.9613,0;
Duplicates	CHEMBL5192445_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192445_s0.sdf