CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104348 (4510)

Formula C₃₀H₃₀F₆N₄O₃

MW 608.59

InChIKey BQQPFEHFEMWIFM-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 6.2613

PSA 81.75

MR 150.3

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.57266

PM7_Total_Energy_ev -8515.53487

PM7_Electronic_Energy_ev -81012.58391

PM7_Dipole_Debye 7.29413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 513.6

PM7_COSMO_Volue_cubic_ang 698.06

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 3.1117576784101173

OPENEYE_Name 3-[[[3,5-bis(trifluoromethyl)benzoyl]-methyl-amino]-(2-naphthylmethyl)amino]-~{N}-[(3~{R})-2-oxoazepan-3-yl]propanamide

SMILES c1ccc2cc(ccc2c1)CN(CCC(=O)NC3C(=O)NCCCC3)N(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=C(N[C@@H]1CCCCNC1=O)CCN(N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc2c(c1)cccc2

InChI 1/C30H30F6N4O3/c1-39(28(43)22-15-23(29(31,32)33)17-24(16-22)30(34,35)36)40(18-19-9-10-20-6-2-3-7-21(20)14-19)13-11-26(41)38-25-8-4-5-12-37-27(25)42/h2-3,6-7,9-10,14-17,25H,4-5,8,11-13,18H2,1H3,(H,37,42)(H,38,41)/f/h37-38H

InChI_3D 1S/C30H30F6N4O3/c1-39(28(43)22-15-23(29(31,32)33)17-24(16-22)30(34,35)36)40(18-19-9-10-20-6-2-3-7-21(20)14-19)13-11-26(41)38-25-8-4-5-12-37-27(25)42/h2-3,6-7,9-10,14-17,25H,4-5,8,11-13,18H2,1H3,(H,37,42)(H,38,41)/t25-/m1/s1

AuxInfo 1/1/N:25,1,2,20,21,3,4,22,6,5,27,23,28,7,8,9,10,26,14,11,12,13,15,16,24,19,17,18,29,30,38,39,40,41,42,43,31,32,33,34,37,35,36/E:(15,16)(23,24)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8s9;s6d7;s8d10;d9s10;;s13;;;s20;s20;s21;s17s22;;s14;s19;s27;s15;s16;s17s23;s19s24;s18s25;s26s28s33;d17;d18;d19;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:-10.916,-.9934,0;-10.2808,-.2137,0;-10.5576,-1.9276,0;-9.2872,-.3682,0;-9.2125,-3.0248,0;-8.2207,-3.1865,0;-7.9441,-1.4639,0;-4.2764,-6.2297,0;-2.654,-5.6146,0;-2.9325,-7.3271,0;-9.5693,-2.0906,0;-8.9351,-1.3101,0;-3.6461,-5.4533,0;-7.5865,-2.406,0;-3.9246,-7.1658,0;-2.2921,-6.5524,0;-1.3907,1.7794,0;-4.2689,-3.8178,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.8875,-4.4342,0;-6.5992,-2.5651,0;-4.3491,-1.1733,0;-4.9806,-1.9487,0;-4.5583,-7.9394,0;-1.3051,-6.7129,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.2561,-3.6587,0;-5.612,-2.7242,0;-2.1649,2.4123,0;-3.6374,-3.0424,0;-4.0736,.5367,0;-3.7847,-8.573,0;-5.3319,-7.3057,0;-5.192,-8.713,0;-1.1445,-5.7259,0;-1.4656,-7.6999,0;-.318,-6.8734,0;-11.4098,-.9145,0;-10.46,.2531,0;-10.8735,-2.3151,0;-8.9714,.0194,0;-9.5283,-3.4124,0;-8.043,-3.6538,0;-7.6293,-1.0754,0;-4.7699,-6.1494,0;-2.3388,-5.2264,0;-2.7566,-7.7952,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-6.2753,-4.1185,0;-5.4998,-4.7499,0;-6.2032,-4.8219,0;-6.5197,-2.0714,0;-6.6788,-3.0587,0;-3.9614,-1.489,0;-4.7369,-.8576,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates CHEMBL104348

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.sdf

Formula	C₃₀H₃₀F₆N₄O₃
MW	608.59
InChIKey	BQQPFEHFEMWIFM-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	6.2613
PSA	81.75
MR	150.3
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.57266
PM7_Total_Energy_ev	-8515.53487
PM7_Electronic_Energy_ev	-81012.58391
PM7_Dipole_Debye	7.29413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	513.6
PM7_COSMO_Volue_cubic_ang	698.06
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	3.1117576784101173
OPENEYE_Name	3-[[[3,5-bis(trifluoromethyl)benzoyl]-methyl-amino]-(2-naphthylmethyl)amino]-~{N}-[(3~{R})-2-oxoazepan-3-yl]propanamide
SMILES	c1ccc2cc(ccc2c1)CN(CCC(=O)NC3C(=O)NCCCC3)N(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)CCN(N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc2c(c1)cccc2
InChI	1/C30H30F6N4O3/c1-39(28(43)22-15-23(29(31,32)33)17-24(16-22)30(34,35)36)40(18-19-9-10-20-6-2-3-7-21(20)14-19)13-11-26(41)38-25-8-4-5-12-37-27(25)42/h2-3,6-7,9-10,14-17,25H,4-5,8,11-13,18H2,1H3,(H,37,42)(H,38,41)/f/h37-38H
InChI_3D	1S/C30H30F6N4O3/c1-39(28(43)22-15-23(29(31,32)33)17-24(16-22)30(34,35)36)40(18-19-9-10-20-6-2-3-7-21(20)14-19)13-11-26(41)38-25-8-4-5-12-37-27(25)42/h2-3,6-7,9-10,14-17,25H,4-5,8,11-13,18H2,1H3,(H,37,42)(H,38,41)/t25-/m1/s1
AuxInfo	1/1/N:25,1,2,20,21,3,4,22,6,5,27,23,28,7,8,9,10,26,14,11,12,13,15,16,24,19,17,18,29,30,38,39,40,41,42,43,31,32,33,34,37,35,36/E:(15,16)(23,24)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8s9;s6d7;s8d10;d9s10;;s13;;;s20;s20;s21;s17s22;;s14;s19;s27;s15;s16;s17s23;s19s24;s18s25;s26s28s33;d17;d18;d19;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:-10.916,-.9934,0;-10.2808,-.2137,0;-10.5576,-1.9276,0;-9.2872,-.3682,0;-9.2125,-3.0248,0;-8.2207,-3.1865,0;-7.9441,-1.4639,0;-4.2764,-6.2297,0;-2.654,-5.6146,0;-2.9325,-7.3271,0;-9.5693,-2.0906,0;-8.9351,-1.3101,0;-3.6461,-5.4533,0;-7.5865,-2.406,0;-3.9246,-7.1658,0;-2.2921,-6.5524,0;-1.3907,1.7794,0;-4.2689,-3.8178,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.8875,-4.4342,0;-6.5992,-2.5651,0;-4.3491,-1.1733,0;-4.9806,-1.9487,0;-4.5583,-7.9394,0;-1.3051,-6.7129,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.2561,-3.6587,0;-5.612,-2.7242,0;-2.1649,2.4123,0;-3.6374,-3.0424,0;-4.0736,.5367,0;-3.7847,-8.573,0;-5.3319,-7.3057,0;-5.192,-8.713,0;-1.1445,-5.7259,0;-1.4656,-7.6999,0;-.318,-6.8734,0;-11.4098,-.9145,0;-10.46,.2531,0;-10.8735,-2.3151,0;-8.9714,.0194,0;-9.5283,-3.4124,0;-8.043,-3.6538,0;-7.6293,-1.0754,0;-4.7699,-6.1494,0;-2.3388,-5.2264,0;-2.7566,-7.7952,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-6.2753,-4.1185,0;-5.4998,-4.7499,0;-6.2032,-4.8219,0;-6.5197,-2.0714,0;-6.6788,-3.0587,0;-3.9614,-1.489,0;-4.7369,-.8576,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL104348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104348.sdf