CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110507_s0_p0 (11355)

Formula C₄₅H₅₁Cl₂F₆N₇O

MW 890.85

InChIKey NYSHXYQZVIXQLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.34

logP 9.5903

PSA 57.33

MR 241.02

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.20362

PM7_Total_Energy_ev -11140.61934

PM7_Electronic_Energy_ev -143965.60044

PM7_Dipole_Debye 4.54035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 694.81

PM7_COSMO_Volue_cubic_ang 1065.14

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 3.3145042063937185

OPENEYE_Name 2-[bis[(1-benzyl-4-piperidyl)amino]amino]-1-[(2~{S},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

SMILES c1ccc(cc1)CN2CCC(CC2)NN(CC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)NC6CCN(CC6)Cc7ccccc7

Canonical_SMILES O=C(N1CCN(C[C@@H]1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(NC1CCN(CC1)Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1

InChI 1/C45H51Cl2F6N7O/c46-40-12-11-35(25-41(40)47)42-30-58(29-34-23-36(44(48,49)50)26-37(24-34)45(51,52)53)21-22-59(42)43(61)31-60(54-38-13-17-56(18-14-38)27-32-7-3-1-4-8-32)55-39-15-19-57(20-16-39)28-33-9-5-2-6-10-33/h1-12,23-26,38-39,42,54-55H,13-22,27-31H2

InChI_3D 1S/C45H51Cl2F6N7O/c46-40-12-11-35(25-41(40)47)42-30-58(29-34-23-36(44(48,49)50)26-37(24-34)45(51,52)53)21-22-59(42)43(61)31-60(54-38-13-17-56(18-14-38)27-32-7-3-1-4-8-32)55-39-15-19-57(20-16-39)28-33-9-5-2-6-10-33/h1-12,23-26,38-39,42,54-55H,13-22,27-31H2/t42-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,26,27,28,29,30,31,32,33,35,34,14,15,13,16,40,41,42,36,43,18,19,20,17,21,22,38,39,23,24,37,25,44,45,60,61,54,55,56,57,58,59,50,51,47,48,49,46,52,53/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15,16)(17,18,19,20)(23,24)(27,28)(32,33)(36,37)(38,39)(44,45)(48,49,50,51,52,53)(54,55)(56,57)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;;;s7d13;d8s9;d10s11;d14s15;s14d16;d15s16;s12;s13d23;;;;;;s26;s27;s28;s29;;s34;;s17s36;s26s27;s28s29;s18;s19;s20;s25;s21;s22;s25s34s37;s30s31s40;s32s33s41;s35s36s42;s38;s39;s43s50s51;d25;s44;s44;s44;s45;s45;s45;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:0,6.0208,0;8.3606,-5.7559,0;.8675,5.5233,0;-.8675,5.5233,0;7.496,-6.2584,0;8.3635,-4.7558,0;-4.5891,-2.5039,0;.8675,4.5181,0;-.8675,4.5181,0;6.6254,-5.7558,0;7.4929,-4.2532,0;-5.5733,-2.3269,0;-4.8913,-4.2125,0;-2.2665,-8.1004,0;-3.8973,-7.5078,0;-3.5952,-9.2163,0;-4.2448,-3.4428,0;0,4.0104,0;6.6195,-4.7507,0;-2.9074,-7.3328,0;-2.6053,-9.0413,0;-4.2462,-8.4505,0;-6.2198,-3.0966,0;-5.8821,-4.0433,0;-1.1893,-2.6264,0;-.8675,.4975,0;.8675,.4975,0;4.011,-2.2429,0;3.1435,-3.7455,0;-.8675,1.5027,0;.8675,1.5027,0;4.8815,-2.7455,0;4.014,-4.2481,0;-.8915,-4.34,0;-1.2361,-5.2841,0;-2.8657,-4.6892,0;-2.5211,-3.745,0;;3.1464,-2.7455,0;0,3.0104,0;5.7535,-4.2507,0;-2.5645,-6.3934,0;-.2043,-2.4537,0;-1.9611,-9.8061,0;-5.2309,-8.6246,0;-1.5322,-3.5658,0;0,2.0104,0;4.8875,-3.7507,0;-2.2216,-5.4541,0;1.1236,-1.3417,0;1.4227,-3.0477,0;.7807,-2.281,0;-1.8313,-1.8598,0;-2.7259,-10.4504,0;-1.1963,-9.1618,0;-1.3168,-10.5709,0;-5.405,-7.6399,0;-5.0568,-9.6093,0;-6.2156,-8.7987,0;-7.204,-2.9196,0;-6.5252,-4.8091,0;0,6.5208,0;8.7936,-6.0059,0;1.3001,5.7739,0;-1.3002,5.7739,0;7.4967,-6.7584,0;8.7968,-4.5065,0;-4.2675,-2.1211,0;1.3012,4.2694,0;-1.3012,4.2694,0;6.1932,-6.0071,0;7.4944,-3.7532,0;-5.7434,-1.8567,0;-4.7191,-4.682,0;-1.7741,-8.0134,0;-4.2177,-7.124,0;-3.7646,-9.6868,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.6889,-1.8605,0;4.332,-1.8596,0;2.972,-4.2152,0;2.6513,-3.6577,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.0516,-2.2754,0;5.3743,-2.8304,0;4.3339,-4.6324,0;3.6919,-4.6305,0;-.4592,-4.5912,0;-.5682,-3.9585,0;-1.2375,-5.7841,0;-.7439,-5.3719,0;-3.2987,-4.4392,0;-3.1868,-5.0725,0;-2.5225,-3.245,0;-.321,-.3833,0;2.9749,-2.2758,0;.5,3.0104,0;-.5,3.0104,0;5.5035,-4.6837,0;6.0035,-3.8177,0;-2.0948,-6.5649,0;-3.0342,-6.222,0;-.118,-2.9462,0;-.2907,-1.9612,0;1.6161,-1.2553,0;1.2512,-3.5174,0;

Duplicates CHEMBL110507_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.sdf

Formula	C₄₅H₅₁Cl₂F₆N₇O
MW	890.85
InChIKey	NYSHXYQZVIXQLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.34
logP	9.5903
PSA	57.33
MR	241.02
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.20362
PM7_Total_Energy_ev	-11140.61934
PM7_Electronic_Energy_ev	-143965.60044
PM7_Dipole_Debye	4.54035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	694.81
PM7_COSMO_Volue_cubic_ang	1065.14
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	3.3145042063937185
OPENEYE_Name	2-[bis[(1-benzyl-4-piperidyl)amino]amino]-1-[(2~{S},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
SMILES	c1ccc(cc1)CN2CCC(CC2)NN(CC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)NC6CCN(CC6)Cc7ccccc7
Canonical_SMILES	O=C(N1CCN(C[C@@H]1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(NC1CCN(CC1)Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1
InChI	1/C45H51Cl2F6N7O/c46-40-12-11-35(25-41(40)47)42-30-58(29-34-23-36(44(48,49)50)26-37(24-34)45(51,52)53)21-22-59(42)43(61)31-60(54-38-13-17-56(18-14-38)27-32-7-3-1-4-8-32)55-39-15-19-57(20-16-39)28-33-9-5-2-6-10-33/h1-12,23-26,38-39,42,54-55H,13-22,27-31H2
InChI_3D	1S/C45H51Cl2F6N7O/c46-40-12-11-35(25-41(40)47)42-30-58(29-34-23-36(44(48,49)50)26-37(24-34)45(51,52)53)21-22-59(42)43(61)31-60(54-38-13-17-56(18-14-38)27-32-7-3-1-4-8-32)55-39-15-19-57(20-16-39)28-33-9-5-2-6-10-33/h1-12,23-26,38-39,42,54-55H,13-22,27-31H2/t42-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,26,27,28,29,30,31,32,33,35,34,14,15,13,16,40,41,42,36,43,18,19,20,17,21,22,38,39,23,24,37,25,44,45,60,61,54,55,56,57,58,59,50,51,47,48,49,46,52,53/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15,16)(17,18,19,20)(23,24)(27,28)(32,33)(36,37)(38,39)(44,45)(48,49,50,51,52,53)(54,55)(56,57)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;;;s7d13;d8s9;d10s11;d14s15;s14d16;d15s16;s12;s13d23;;;;;;s26;s27;s28;s29;;s34;;s17s36;s26s27;s28s29;s18;s19;s20;s25;s21;s22;s25s34s37;s30s31s40;s32s33s41;s35s36s42;s38;s39;s43s50s51;d25;s44;s44;s44;s45;s45;s45;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:0,6.0208,0;8.3606,-5.7559,0;.8675,5.5233,0;-.8675,5.5233,0;7.496,-6.2584,0;8.3635,-4.7558,0;-4.5891,-2.5039,0;.8675,4.5181,0;-.8675,4.5181,0;6.6254,-5.7558,0;7.4929,-4.2532,0;-5.5733,-2.3269,0;-4.8913,-4.2125,0;-2.2665,-8.1004,0;-3.8973,-7.5078,0;-3.5952,-9.2163,0;-4.2448,-3.4428,0;0,4.0104,0;6.6195,-4.7507,0;-2.9074,-7.3328,0;-2.6053,-9.0413,0;-4.2462,-8.4505,0;-6.2198,-3.0966,0;-5.8821,-4.0433,0;-1.1893,-2.6264,0;-.8675,.4975,0;.8675,.4975,0;4.011,-2.2429,0;3.1435,-3.7455,0;-.8675,1.5027,0;.8675,1.5027,0;4.8815,-2.7455,0;4.014,-4.2481,0;-.8915,-4.34,0;-1.2361,-5.2841,0;-2.8657,-4.6892,0;-2.5211,-3.745,0;;3.1464,-2.7455,0;0,3.0104,0;5.7535,-4.2507,0;-2.5645,-6.3934,0;-.2043,-2.4537,0;-1.9611,-9.8061,0;-5.2309,-8.6246,0;-1.5322,-3.5658,0;0,2.0104,0;4.8875,-3.7507,0;-2.2216,-5.4541,0;1.1236,-1.3417,0;1.4227,-3.0477,0;.7807,-2.281,0;-1.8313,-1.8598,0;-2.7259,-10.4504,0;-1.1963,-9.1618,0;-1.3168,-10.5709,0;-5.405,-7.6399,0;-5.0568,-9.6093,0;-6.2156,-8.7987,0;-7.204,-2.9196,0;-6.5252,-4.8091,0;0,6.5208,0;8.7936,-6.0059,0;1.3001,5.7739,0;-1.3002,5.7739,0;7.4967,-6.7584,0;8.7968,-4.5065,0;-4.2675,-2.1211,0;1.3012,4.2694,0;-1.3012,4.2694,0;6.1932,-6.0071,0;7.4944,-3.7532,0;-5.7434,-1.8567,0;-4.7191,-4.682,0;-1.7741,-8.0134,0;-4.2177,-7.124,0;-3.7646,-9.6868,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.6889,-1.8605,0;4.332,-1.8596,0;2.972,-4.2152,0;2.6513,-3.6577,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.0516,-2.2754,0;5.3743,-2.8304,0;4.3339,-4.6324,0;3.6919,-4.6305,0;-.4592,-4.5912,0;-.5682,-3.9585,0;-1.2375,-5.7841,0;-.7439,-5.3719,0;-3.2987,-4.4392,0;-3.1868,-5.0725,0;-2.5225,-3.245,0;-.321,-.3833,0;2.9749,-2.2758,0;.5,3.0104,0;-.5,3.0104,0;5.5035,-4.6837,0;6.0035,-3.8177,0;-2.0948,-6.5649,0;-3.0342,-6.222,0;-.118,-2.9462,0;-.2907,-1.9612,0;1.6161,-1.2553,0;1.2512,-3.5174,0;
Duplicates	CHEMBL110507_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p0.sdf