CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190891_s0_p7 (2533152)

Formula C₃₃H₄₂Cl₂N₇O₄

MW 671.65

InChIKey GOXVJENOKGAJKU-GLUACDDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.27

logP 5.9787

PSA 126.42

MR 192.105

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.15201

PM7_Total_Energy_ev -7630.2474

PM7_Electronic_Energy_ev -79028.29217

PM7_Dipole_Debye 31.55663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -4.406

PM7_COSMO_Area_square_ang 660.56

PM7_COSMO_Volue_cubic_ang 780.67

PM7_Electron_Affinity_ev 4.406

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 4.513

PM7_Global_Hardness_ev 2.2565

PM7_Global_Softness_ev 0.4431641923332595

PM7_Chemical_Potential_ev -6.6625

PM7_Electronigativity_ev 6.6625

PM7_Back_Donation_Energy_ev -0.564125

PM7_Electrophilicity_ev 9.835786893419012

OPENEYE_Name (2~{S})-4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(C(=O)[O-])C)C[NH+]5CCC(CC5)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@H+](CC2)CC[C@@H](C(=O)O)C)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/fC33H42Cl2N7O4/h36,40-41H/q+1

InChI_3D 1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+2/t22-/m0/s1

AuxInfo 1/1/N:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)(44,45)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;s16;;s9;s26;;s31;s17s28s31;s6d15;d7s15;d13s14;s15s22s23;s20s21s29;s24s25s32;s16s30;d16;d17;s17;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s38;s39;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;4.1206,1.6194,0;3.2464,.1207,0;-1.735,2.0001,0;;3.248,1.1207,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;4.9814,.1133,0;-.4388,-7.54,0;11.1054,.2068,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;6.7121,.1032,0;5.8338,-1.3929,0;7.5789,-.4056,0;6.7006,-1.9017,0;-1.2953,-4.2875,0;-.4417,-8.54,0;12.2596,-.6105,0;0,-1,0;-1.3004,-6.0375,0;10.2881,-.9474,0;9.3024,-1.1158,0;11.2738,-.779,0;4.9916,1.1182,0;4.1088,-.3854,0;0,2.0104,0;5.8438,-.3929,0;0,-2.75,0;7.5774,-1.4106,0;-1.3034,-7.0375,0;.4287,-7.0426,0;11.8749,.8455,0;10.1675,.5538,0;1.735,2.0001,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;4.1213,2.1194,0;2.8123,-.1274,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;6.3927,.488,0;7.0359,.4842,0;5.659,-1.8613,0;5.3423,-1.3016,0;7.7524,.0633,0;8.071,-.4941,0;7.0178,-2.2882,0;6.3758,-2.2818,0;-1.7878,-4.3738,0;.0583,-8.5415,0;-.9417,-8.5386,0;-.4432,-9.04,0;12.1753,-.1177,0;12.7524,-.5263,0;12.3438,-1.1034,0;.5,-1,0;-.5,-1,0;-.8004,-6.039,0;-1.8004,-6.036,0;10.2039,-.4545,0;10.3723,-1.4402,0;9.3866,-1.6087,0;9.2182,-.623,0;11.3581,-1.2718,0;-1.7371,-7.2862,0;.4927,-2.6651,0;7.7441,-1.882,0;

Duplicates CHEMBL5190891_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.sdf

Formula	C₃₃H₄₂Cl₂N₇O₄
MW	671.65
InChIKey	GOXVJENOKGAJKU-GLUACDDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.27
logP	5.9787
PSA	126.42
MR	192.105
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.15201
PM7_Total_Energy_ev	-7630.2474
PM7_Electronic_Energy_ev	-79028.29217
PM7_Dipole_Debye	31.55663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-4.406
PM7_COSMO_Area_square_ang	660.56
PM7_COSMO_Volue_cubic_ang	780.67
PM7_Electron_Affinity_ev	4.406
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	4.513
PM7_Global_Hardness_ev	2.2565
PM7_Global_Softness_ev	0.4431641923332595
PM7_Chemical_Potential_ev	-6.6625
PM7_Electronigativity_ev	6.6625
PM7_Back_Donation_Energy_ev	-0.564125
PM7_Electrophilicity_ev	9.835786893419012
OPENEYE_Name	(2~{S})-4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(C(=O)[O-])C)C[NH+]5CCC(CC5)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@H+](CC2)CC[C@@H](C(=O)O)C)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/fC33H42Cl2N7O4/h36,40-41H/q+1
InChI_3D	1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+2/t22-/m0/s1
AuxInfo	1/1/N:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)(44,45)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;s16;;s9;s26;;s31;s17s28s31;s6d15;d7s15;d13s14;s15s22s23;s20s21s29;s24s25s32;s16s30;d16;d17;s17;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s38;s39;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;4.1206,1.6194,0;3.2464,.1207,0;-1.735,2.0001,0;;3.248,1.1207,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;4.9814,.1133,0;-.4388,-7.54,0;11.1054,.2068,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;6.7121,.1032,0;5.8338,-1.3929,0;7.5789,-.4056,0;6.7006,-1.9017,0;-1.2953,-4.2875,0;-.4417,-8.54,0;12.2596,-.6105,0;0,-1,0;-1.3004,-6.0375,0;10.2881,-.9474,0;9.3024,-1.1158,0;11.2738,-.779,0;4.9916,1.1182,0;4.1088,-.3854,0;0,2.0104,0;5.8438,-.3929,0;0,-2.75,0;7.5774,-1.4106,0;-1.3034,-7.0375,0;.4287,-7.0426,0;11.8749,.8455,0;10.1675,.5538,0;1.735,2.0001,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;4.1213,2.1194,0;2.8123,-.1274,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;6.3927,.488,0;7.0359,.4842,0;5.659,-1.8613,0;5.3423,-1.3016,0;7.7524,.0633,0;8.071,-.4941,0;7.0178,-2.2882,0;6.3758,-2.2818,0;-1.7878,-4.3738,0;.0583,-8.5415,0;-.9417,-8.5386,0;-.4432,-9.04,0;12.1753,-.1177,0;12.7524,-.5263,0;12.3438,-1.1034,0;.5,-1,0;-.5,-1,0;-.8004,-6.039,0;-1.8004,-6.036,0;10.2039,-.4545,0;10.3723,-1.4402,0;9.3866,-1.6087,0;9.2182,-.623,0;11.3581,-1.2718,0;-1.7371,-7.2862,0;.4927,-2.6651,0;7.7441,-1.882,0;
Duplicates	CHEMBL5190891_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p7.sdf