CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110507_s0_p7 (11356)

Formula C₄₅H₅₄Cl₂F₆N₇O

MW 893.87

InChIKey NYSHXYQZVIXQLS-XZWSCKHANA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 115

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.34

logP 10.2329

PSA 60.93

MR 243.909

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 307.51485

PM7_Total_Energy_ev -11157.9824

PM7_Electronic_Energy_ev -132698.11925

PM7_Dipole_Debye 21.37396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.662

PM7_LUMO_Energy_ev -7.635

PM7_COSMO_Area_square_ang 791.39

PM7_COSMO_Volue_cubic_ang 1056.07

PM7_Electron_Affinity_ev 7.635

PM7_Ionization_Energy_ev 15.662

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -11.6485

PM7_Electronigativity_ev 11.6485

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 16.90389339105519

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NN(CC(=O)N3CC[NH+](CC3c4ccc(c(c4)Cl)Cl)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)NC6CC[NH+](CC6)Cc7ccccc7

Canonical_SMILES O=C(N1CC[N@@H+](C[C@@H]1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@@H+](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/p+3/fC45H54Cl2F6N7O/h56-58H/q+3

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/p+3/t42-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;s48;s49;/rC:-3.0671,5.6511,0;9.5739,-2.9148,0;-2.0831,5.8295,0;-3.41,4.7117,0;9.2365,-3.8562,0;8.9318,-2.1482,0;-4.8859,-4.1925,0;-1.4355,5.0607,0;-2.7624,3.9429,0;8.2469,-4.0327,0;7.9422,-2.3246,0;-5.8711,-4.0213,0;-4.5839,-2.4839,0;-1.9195,-8.8049,0;-.2887,-8.2124,0;-.5908,-9.9209,0;-4.2405,-3.4286,0;-1.7718,4.1135,0;7.5947,-3.2678,0;-1.2786,-8.0373,0;-1.5807,-9.7458,0;.0602,-9.155,0;-6.2145,-3.0766,0;-5.5726,-2.3031,0;-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;-.8881,-4.3307,0;-1.2327,-5.2748,0;-2.8623,-4.6799,0;-2.5177,-3.7357,0;;3.1464,-2.7455,0;-1.1275,3.3488,0;6.6103,-3.4434,0;-1.6215,-7.098,0;-.2043,-2.4537,0;-2.2249,-10.5106,0;1.0449,-9.3292,0;-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;-1.4602,-11.1549,0;-2.9897,-9.8663,0;-2.8692,-11.2754,0;1.219,-8.3444,0;.8708,-10.3139,0;2.0296,-9.5033,0;-7.1998,-2.9054,0;-5.9142,-1.3632,0;-3.3892,6.0334,0;10.0661,-2.827,0;-1.9137,6.2999,0;-3.9024,4.6246,0;9.5592,-4.2381,0;9.1026,-1.6782,0;-4.7151,-4.6624,0;-.9435,5.15,0;-2.9338,3.4732,0;8.0782,-4.5034,0;7.6212,-1.9413,0;-6.1921,-4.4046,0;-4.2612,-2.1019,0;-2.4119,-8.7179,0;.0317,-7.8286,0;-.4214,-10.3913,0;-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;-.567,-3.9474,0;-.4551,-4.5807,0;-.7403,-5.3612,0;-1.2313,-5.7748,0;-3.1856,-5.0614,0;-3.2946,-4.4286,0;-2.5163,-3.2357,0;-.321,-.3833,0;2.9749,-2.2758,0;-.7451,3.6709,0;-1.5099,3.0266,0;6.6981,-3.9356,0;6.5225,-2.9512,0;-2.0912,-7.2694,0;-1.1518,-6.9265,0;-.118,-2.9462,0;-.2907,-1.9612,0;1.6161,-1.2553,0;1.2512,-3.5174,0;.3221,2.3928,0;5.0575,-4.2209,0;-2.6553,-5.7028,0;

Duplicates CHEMBL110507_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.sdf

Formula	C₄₅H₅₄Cl₂F₆N₇O
MW	893.87
InChIKey	NYSHXYQZVIXQLS-XZWSCKHANA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	115
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.34
logP	10.2329
PSA	60.93
MR	243.909
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	307.51485
PM7_Total_Energy_ev	-11157.9824
PM7_Electronic_Energy_ev	-132698.11925
PM7_Dipole_Debye	21.37396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.662
PM7_LUMO_Energy_ev	-7.635
PM7_COSMO_Area_square_ang	791.39
PM7_COSMO_Volue_cubic_ang	1056.07
PM7_Electron_Affinity_ev	7.635
PM7_Ionization_Energy_ev	15.662
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-11.6485
PM7_Electronigativity_ev	11.6485
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	16.90389339105519
OPENEYE_Name	2-[bis[(1-benzylpiperidin-1-ium-4-yl)amino]amino]-1-[(2~{S},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)piperazin-4-ium-1-yl]ethanone
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NN(CC(=O)N3CC[NH+](CC3c4ccc(c(c4)Cl)Cl)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)NC6CC[NH+](CC6)Cc7ccccc7
Canonical_SMILES	O=C(N1CC[N@@H+](C[C@@H]1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@@H+](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/p+3/fC45H54Cl2F6N7O/h56-58H/q+3
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/p+3/t42-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;s48;s49;/rC:-3.0671,5.6511,0;9.5739,-2.9148,0;-2.0831,5.8295,0;-3.41,4.7117,0;9.2365,-3.8562,0;8.9318,-2.1482,0;-4.8859,-4.1925,0;-1.4355,5.0607,0;-2.7624,3.9429,0;8.2469,-4.0327,0;7.9422,-2.3246,0;-5.8711,-4.0213,0;-4.5839,-2.4839,0;-1.9195,-8.8049,0;-.2887,-8.2124,0;-.5908,-9.9209,0;-4.2405,-3.4286,0;-1.7718,4.1135,0;7.5947,-3.2678,0;-1.2786,-8.0373,0;-1.5807,-9.7458,0;.0602,-9.155,0;-6.2145,-3.0766,0;-5.5726,-2.3031,0;-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;-.8881,-4.3307,0;-1.2327,-5.2748,0;-2.8623,-4.6799,0;-2.5177,-3.7357,0;;3.1464,-2.7455,0;-1.1275,3.3488,0;6.6103,-3.4434,0;-1.6215,-7.098,0;-.2043,-2.4537,0;-2.2249,-10.5106,0;1.0449,-9.3292,0;-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;-1.4602,-11.1549,0;-2.9897,-9.8663,0;-2.8692,-11.2754,0;1.219,-8.3444,0;.8708,-10.3139,0;2.0296,-9.5033,0;-7.1998,-2.9054,0;-5.9142,-1.3632,0;-3.3892,6.0334,0;10.0661,-2.827,0;-1.9137,6.2999,0;-3.9024,4.6246,0;9.5592,-4.2381,0;9.1026,-1.6782,0;-4.7151,-4.6624,0;-.9435,5.15,0;-2.9338,3.4732,0;8.0782,-4.5034,0;7.6212,-1.9413,0;-6.1921,-4.4046,0;-4.2612,-2.1019,0;-2.4119,-8.7179,0;.0317,-7.8286,0;-.4214,-10.3913,0;-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;-.567,-3.9474,0;-.4551,-4.5807,0;-.7403,-5.3612,0;-1.2313,-5.7748,0;-3.1856,-5.0614,0;-3.2946,-4.4286,0;-2.5163,-3.2357,0;-.321,-.3833,0;2.9749,-2.2758,0;-.7451,3.6709,0;-1.5099,3.0266,0;6.6981,-3.9356,0;6.5225,-2.9512,0;-2.0912,-7.2694,0;-1.1518,-6.9265,0;-.118,-2.9462,0;-.2907,-1.9612,0;1.6161,-1.2553,0;1.2512,-3.5174,0;.3221,2.3928,0;5.0575,-4.2209,0;-2.6553,-5.7028,0;
Duplicates	CHEMBL110507_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110507_s0_p7.sdf