CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02785_p7 (3053)

Formula C₃₇H₅₇ClN₈O₅

MW 729.36

InChIKey SQZXWXXIPWXBCL-CBLVJTFFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 108

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.43

logP 2.8973

PSA 156.87

MR 213.808

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.09135

PM7_Total_Energy_ev -8534.13328

PM7_Electronic_Energy_ev -104754.07087

PM7_Dipole_Debye 40.99413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.377

PM7_LUMO_Energy_ev -5.979

PM7_COSMO_Area_square_ang 685.1

PM7_COSMO_Volue_cubic_ang 903.13

PM7_Electron_Affinity_ev 5.979

PM7_Ionization_Energy_ev 12.377

PM7_Energy_Gap_ev 6.398

PM7_Global_Hardness_ev 3.199

PM7_Global_Softness_ev 0.31259768677711786

PM7_Chemical_Potential_ev -9.178

PM7_Electronigativity_ev 9.178

PM7_Back_Donation_Energy_ev -0.79975

PM7_Electrophilicity_ev 13.165939981244138

OPENEYE_Name (1~{S},2~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R},5~{S})-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[6-chloro-5-(4-methylpiperazin-4-ium-1-yl)pyrazine-2-carbonyl]piperazin-1-ium-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2C(CCC2O)C)CC(C[NH+]3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CC[NH+](CC5)C)O

Canonical_SMILES O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CC[N@H+](CC1)C)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1

InChI 1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/p+2/fC37H57ClN8O5/h41-43,45H/q+2

InChI_3D 1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/p+2/t24-,26+,27-,29-,30+,31-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,1,2,3,4,5,14,15,19,20,16,17,21,18,32,33,6,34,22,24,7,35,36,8,23,26,25,10,9,13,12,11,37,51,38,39,45,44,42,40,43,41,50,49,48,47,46/E:(2,3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;;;;s14;;;;s16;s17;s18;;s12s22;s14;s24;s15s25;s24;;;;;s7;;;s13s32s33;s33s34;s28s29s30;s6d9;s8d10;s9s16s17;s11s18s22;s19s20s31;s21s23s34;s12s37;s13s25;d11;d12;d13;s26;s36;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s49;s50;s42;s43;/rC:-8.8482,-3.1279,0;-8.6727,-4.1124,0;-8.0871,-2.4792,0;-7.7264,-4.4516,0;-7.1409,-2.8184,0;;-6.9558,-3.8064,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-4.4521,.8222,0;-5.4106,-5.4227,0;-5.2298,-9.4499,0;-4.304,-9.0683,0;3.4655,0,0;2.596,-1.5012,0;-1.7264,.0001,0;4.3352,-.5038,0;3.4657,-2.0049,0;-2.5954,-.5049,0;-2.5981,1.5,0;-3.4671,.9949,0;-5.8807,-8.6886,0;-5.3547,-7.8329,0;-4.3833,-8.0715,0;-7.2683,-7.6223,0;-7.0641,1.2435,0;-6.2518,2.4012,0;-5.9064,.4312,0;6.0629,-1.2039,0;-6.0144,-4.1439,0;-4.7356,-3.54,0;-4.0606,-1.6574,0;-5.0731,-4.4813,0;-4.3981,-2.5987,0;-6.0791,1.4162,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;-1.732,1.0001,0;4.3396,-1.5087,0;-3.47,-.01,0;-5.0941,1.5889,0;-4.7641,-6.1856,0;-.8704,2.5026,0;-4.795,-.1171,0;-6.3946,-5.6011,0;-2.634,-8.1192,0;-3.4568,-2.9362,0;2.6023,1.5026,0;-9.3189,-2.9591,0;-9.0546,-4.4351,0;-8.177,-1.9873,0;-7.6387,-4.9439,0;-6.7604,-2.4941,0;-.4327,-.2506,0;-5.6419,-9.7331,0;-4.9917,-9.8896,0;-4.1624,-9.5479,0;-3.8124,-8.9772,0;3.1439,.3829,0;3.787,.3829,0;2.4239,-1.9706,0;2.1039,-1.4128,0;-1.2344,.0893,0;-1.5536,-.4691,0;4.506,-.0338,0;4.8278,-.5894,0;3.7851,-2.3896,0;3.1431,-2.3869,0;-2.2721,-.8864,0;-2.9142,-.8901,0;-2.9203,1.8824,0;-2.2771,1.8833,0;-3.6386,1.4646,0;-6.225,-9.0513,0;-5.8055,-7.6165,0;-4.3165,-7.576,0;-6.9636,-7.2258,0;-7.573,-8.0187,0;-7.6648,-7.3176,0;-6.9777,.751,0;-7.1504,1.736,0;-7.5566,1.1571,0;-6.7443,2.3148,0;-5.7593,2.4875,0;-6.3382,2.8937,0;-5.4139,.5176,0;-6.3989,.3449,0;-5.8201,-.0613,0;5.9758,-.7115,0;6.15,-1.6962,0;6.5552,-1.1168,0;-6.1832,-4.6145,0;-5.8457,-3.6732,0;-4.2649,-3.7088,0;-5.2063,-3.3713,0;-3.59,-1.8261,0;-4.5313,-1.4886,0;-4.6024,-4.6501,0;-4.8688,-2.4299,0;-4.9227,2.0586,0;-4.2721,-6.0964,0;-2.3723,-7.6932,0;-3.3676,-3.4282,0;4.5091,-1.9791,0;-3.9625,.0763,0;

Duplicates DB02785_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.sdf

Formula	C₃₇H₅₇ClN₈O₅
MW	729.36
InChIKey	SQZXWXXIPWXBCL-CBLVJTFFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	108
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.43
logP	2.8973
PSA	156.87
MR	213.808
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.09135
PM7_Total_Energy_ev	-8534.13328
PM7_Electronic_Energy_ev	-104754.07087
PM7_Dipole_Debye	40.99413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.377
PM7_LUMO_Energy_ev	-5.979
PM7_COSMO_Area_square_ang	685.1
PM7_COSMO_Volue_cubic_ang	903.13
PM7_Electron_Affinity_ev	5.979
PM7_Ionization_Energy_ev	12.377
PM7_Energy_Gap_ev	6.398
PM7_Global_Hardness_ev	3.199
PM7_Global_Softness_ev	0.31259768677711786
PM7_Chemical_Potential_ev	-9.178
PM7_Electronigativity_ev	9.178
PM7_Back_Donation_Energy_ev	-0.79975
PM7_Electrophilicity_ev	13.165939981244138
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R},5~{S})-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[6-chloro-5-(4-methylpiperazin-4-ium-1-yl)pyrazine-2-carbonyl]piperazin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2C(CCC2O)C)CC(C[NH+]3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CC[NH+](CC5)C)O
Canonical_SMILES	O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CC[N@H+](CC1)C)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1
InChI	1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/p+2/fC37H57ClN8O5/h41-43,45H/q+2
InChI_3D	1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/p+2/t24-,26+,27-,29-,30+,31-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,1,2,3,4,5,14,15,19,20,16,17,21,18,32,33,6,34,22,24,7,35,36,8,23,26,25,10,9,13,12,11,37,51,38,39,45,44,42,40,43,41,50,49,48,47,46/E:(2,3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;;;;s14;;;;s16;s17;s18;;s12s22;s14;s24;s15s25;s24;;;;;s7;;;s13s32s33;s33s34;s28s29s30;s6d9;s8d10;s9s16s17;s11s18s22;s19s20s31;s21s23s34;s12s37;s13s25;d11;d12;d13;s26;s36;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s49;s50;s42;s43;/rC:-8.8482,-3.1279,0;-8.6727,-4.1124,0;-8.0871,-2.4792,0;-7.7264,-4.4516,0;-7.1409,-2.8184,0;;-6.9558,-3.8064,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-4.4521,.8222,0;-5.4106,-5.4227,0;-5.2298,-9.4499,0;-4.304,-9.0683,0;3.4655,0,0;2.596,-1.5012,0;-1.7264,.0001,0;4.3352,-.5038,0;3.4657,-2.0049,0;-2.5954,-.5049,0;-2.5981,1.5,0;-3.4671,.9949,0;-5.8807,-8.6886,0;-5.3547,-7.8329,0;-4.3833,-8.0715,0;-7.2683,-7.6223,0;-7.0641,1.2435,0;-6.2518,2.4012,0;-5.9064,.4312,0;6.0629,-1.2039,0;-6.0144,-4.1439,0;-4.7356,-3.54,0;-4.0606,-1.6574,0;-5.0731,-4.4813,0;-4.3981,-2.5987,0;-6.0791,1.4162,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;-1.732,1.0001,0;4.3396,-1.5087,0;-3.47,-.01,0;-5.0941,1.5889,0;-4.7641,-6.1856,0;-.8704,2.5026,0;-4.795,-.1171,0;-6.3946,-5.6011,0;-2.634,-8.1192,0;-3.4568,-2.9362,0;2.6023,1.5026,0;-9.3189,-2.9591,0;-9.0546,-4.4351,0;-8.177,-1.9873,0;-7.6387,-4.9439,0;-6.7604,-2.4941,0;-.4327,-.2506,0;-5.6419,-9.7331,0;-4.9917,-9.8896,0;-4.1624,-9.5479,0;-3.8124,-8.9772,0;3.1439,.3829,0;3.787,.3829,0;2.4239,-1.9706,0;2.1039,-1.4128,0;-1.2344,.0893,0;-1.5536,-.4691,0;4.506,-.0338,0;4.8278,-.5894,0;3.7851,-2.3896,0;3.1431,-2.3869,0;-2.2721,-.8864,0;-2.9142,-.8901,0;-2.9203,1.8824,0;-2.2771,1.8833,0;-3.6386,1.4646,0;-6.225,-9.0513,0;-5.8055,-7.6165,0;-4.3165,-7.576,0;-6.9636,-7.2258,0;-7.573,-8.0187,0;-7.6648,-7.3176,0;-6.9777,.751,0;-7.1504,1.736,0;-7.5566,1.1571,0;-6.7443,2.3148,0;-5.7593,2.4875,0;-6.3382,2.8937,0;-5.4139,.5176,0;-6.3989,.3449,0;-5.8201,-.0613,0;5.9758,-.7115,0;6.15,-1.6962,0;6.5552,-1.1168,0;-6.1832,-4.6145,0;-5.8457,-3.6732,0;-4.2649,-3.7088,0;-5.2063,-3.3713,0;-3.59,-1.8261,0;-4.5313,-1.4886,0;-4.6024,-4.6501,0;-4.8688,-2.4299,0;-4.9227,2.0586,0;-4.2721,-6.0964,0;-2.3723,-7.6932,0;-3.3676,-3.4282,0;4.5091,-1.9791,0;-3.9625,.0763,0;
Duplicates	DB02785_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p7.sdf