CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195849_p0 (2538582)

Formula C₂₈H₃₂F₃N₅O₂

MW 527.59

InChIKey PLPOLEHZPGJMOX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.1834

PSA 62.75

MR 146.967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.03937

PM7_Total_Energy_ev -6787.63718

PM7_Electronic_Energy_ev -62209.43846

PM7_Dipole_Debye 7.26889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 505.7

PM7_COSMO_Volue_cubic_ang 615.26

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 2.6872627235213207

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(oxetan-3-ylmethyl)-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)CC6COC6

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)CC1COC1

InChI 1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/t16-,19+/m1/s1

AuxInfo 1/1/N:25,24,1,2,3,15,17,16,19,4,5,26,18,20,21,27,14,22,23,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(14,15)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;;;s20s21;s15s18;s14;;s22;s7s25;s8;s9d14;d13s14;s10s16s23;s17s18s26;s13s27;s11s19;s20s21;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;/rC:-7.065,-8.1664,0;-6.089,-7.9488,0;-7.7458,-7.4338,0;-1.1544,-5.9555,0;.1985,-7.4286,0;-1.454,-6.9096,0;-5.7906,-6.9889,0;-7.4474,-6.4739,0;-.7776,-7.6461,0;-.1783,-5.738,0;.4981,-6.4745,0;-6.4683,-6.2466,0;-2.43,-7.1271,0;-2.0532,-8.8177,0;1.7733,-4.6244,0;-.8877,-4.2455,0;-.8826,-3.2455,0;.8494,-3.2544,0;2.0632,-5.5815,0;.0051,.9999,0;.9999,-.0051,0;;.8443,-4.2544,0;-2.3529,-9.7718,0;-4.3001,-5.6321,0;-.0089,-1.75,0;-4.0825,-6.6082,0;-8.1282,-5.7414,0;-1.0772,-8.6002,0;-2.7297,-8.0812,0;-.0242,-4.7499,0;-.014,-2.75,0;-3.1065,-6.3906,0;1.4957,-6.4049,0;1.005,.9948,0;-6.1715,-5.2916,0;-7.3957,-5.0607,0;-8.8607,-6.4222,0;-7.2134,-8.6439,0;-5.7502,-8.3165,0;-8.2333,-7.5447,0;-1.4926,-5.5873,0;.5367,-7.7968,0;1.8504,-4.1304,0;2.2721,-4.5896,0;-1.0611,-4.7145,0;-1.3796,-4.1562,0;-1.3754,-3.3299,0;-1.0512,-2.7748,0;1.0228,-2.7854,0;1.3414,-3.3437,0;2.4975,-5.3337,0;2.4014,-5.9498,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;.8792,-4.7531,0;-1.8758,-9.9216,0;-2.8299,-9.622,0;-2.5027,-10.2488,0;-4.7881,-5.7409,0;-3.812,-5.5234,0;-4.4088,-5.1441,0;.4911,-1.7525,0;-.5089,-1.7474,0;-3.9737,-7.0962,0;-8.4686,-5.3752,0;-2.9566,-5.9136,0;

Duplicates CHEMBL5195849_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.sdf

Formula	C₂₈H₃₂F₃N₅O₂
MW	527.59
InChIKey	PLPOLEHZPGJMOX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.1834
PSA	62.75
MR	146.967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.03937
PM7_Total_Energy_ev	-6787.63718
PM7_Electronic_Energy_ev	-62209.43846
PM7_Dipole_Debye	7.26889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	505.7
PM7_COSMO_Volue_cubic_ang	615.26
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	2.6872627235213207
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(oxetan-3-ylmethyl)-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)CC6COC6
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)CC1COC1
InChI	1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/t16-,19+/m1/s1
AuxInfo	1/1/N:25,24,1,2,3,15,17,16,19,4,5,26,18,20,21,27,14,22,23,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(14,15)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;;;s20s21;s15s18;s14;;s22;s7s25;s8;s9d14;d13s14;s10s16s23;s17s18s26;s13s27;s11s19;s20s21;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;/rC:-7.065,-8.1664,0;-6.089,-7.9488,0;-7.7458,-7.4338,0;-1.1544,-5.9555,0;.1985,-7.4286,0;-1.454,-6.9096,0;-5.7906,-6.9889,0;-7.4474,-6.4739,0;-.7776,-7.6461,0;-.1783,-5.738,0;.4981,-6.4745,0;-6.4683,-6.2466,0;-2.43,-7.1271,0;-2.0532,-8.8177,0;1.7733,-4.6244,0;-.8877,-4.2455,0;-.8826,-3.2455,0;.8494,-3.2544,0;2.0632,-5.5815,0;.0051,.9999,0;.9999,-.0051,0;;.8443,-4.2544,0;-2.3529,-9.7718,0;-4.3001,-5.6321,0;-.0089,-1.75,0;-4.0825,-6.6082,0;-8.1282,-5.7414,0;-1.0772,-8.6002,0;-2.7297,-8.0812,0;-.0242,-4.7499,0;-.014,-2.75,0;-3.1065,-6.3906,0;1.4957,-6.4049,0;1.005,.9948,0;-6.1715,-5.2916,0;-7.3957,-5.0607,0;-8.8607,-6.4222,0;-7.2134,-8.6439,0;-5.7502,-8.3165,0;-8.2333,-7.5447,0;-1.4926,-5.5873,0;.5367,-7.7968,0;1.8504,-4.1304,0;2.2721,-4.5896,0;-1.0611,-4.7145,0;-1.3796,-4.1562,0;-1.3754,-3.3299,0;-1.0512,-2.7748,0;1.0228,-2.7854,0;1.3414,-3.3437,0;2.4975,-5.3337,0;2.4014,-5.9498,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;.8792,-4.7531,0;-1.8758,-9.9216,0;-2.8299,-9.622,0;-2.5027,-10.2488,0;-4.7881,-5.7409,0;-3.812,-5.5234,0;-4.4088,-5.1441,0;.4911,-1.7525,0;-.5089,-1.7474,0;-3.9737,-7.0962,0;-8.4686,-5.3752,0;-2.9566,-5.9136,0;
Duplicates	CHEMBL5195849_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p0.sdf