CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193900_p7 (2536454)

Formula C₂₈H₃₄N₅O₃

MW 488.61

InChIKey ZDWBQZIZWCJTMO-OWBVVVBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.9717

PSA 88

MR 148.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.34637

PM7_Total_Energy_ev -5708.75058

PM7_Electronic_Energy_ev -58537.26633

PM7_Dipole_Debye 12.88947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.346

PM7_LUMO_Energy_ev -3.243

PM7_COSMO_Area_square_ang 452.06

PM7_COSMO_Volue_cubic_ang 620.57

PM7_Electron_Affinity_ev 3.243

PM7_Ionization_Energy_ev 11.346

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -7.2945

PM7_Electronigativity_ev 7.2945

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 6.5666703998519065

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[2-(4-isopropylpiperazin-4-ium-1-yl)benzoyl]amino]phenyl]methyl]carbamate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)C(C)C

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)C(C)C

InChI 1/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/p+1/fC28H34N5O3/h30-32H/q+1

InChI_3D 1S/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/p+1

AuxInfo 1/1/N:24,25,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,26,27,28,14,15,17,13,16,18,19,29,33,32,31,30,34,35,36/E:(1,2)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;;s14;s15;s24s25;d11s12;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;s31;/rC:3.4564,-10.0167,0;2.5925,-10.5205,0;-.8675,.4975,0;3.4578,-9.0167,0;;2.5908,-4.5025,0;4.3258,-4.505,0;1.7212,-10.0193,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5865,-8.5154,0;3.459,-4.0063,0;.8675,.4975,0;1.7138,-9.0141,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;-.6669,-8.6451,0;.1982,-7.1414,0;-1.5381,-8.1439,0;-.673,-6.6402,0;-4.252,-7.6257,0;-3.4448,-6.4645,0;3.4605,-3.0063,0;1.7328,-.0038,0;-3.2678,-7.4487,0;0,2.0104,0;.1969,-8.1414,0;-1.5454,-7.1389,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;3.8897,-10.2661,0;2.594,-11.0205,0;-1.3001,.2469,0;3.8908,-8.7667,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2893,-10.2712,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3443,-9.027,0;-.9874,-9.0289,0;.3689,-6.6715,0;.6906,-7.2284,0;-1.7075,-8.6143,0;-2.031,-8.0597,0;-.9935,-6.2564,0;-.3514,-6.2573,0;-4.1635,-8.1178,0;-4.3405,-7.1336,0;-4.7441,-7.7142,0;-3.9369,-6.553,0;-2.9527,-6.376,0;-3.5333,-5.9724,0;2.9605,-3.0055,0;3.9605,-3.007,0;1.4822,-.4364,0;1.9834,.4289,0;-3.1793,-7.9408,0;3.8873,-7.2673,0;3.8953,-1.7569,0;-1.7163,-6.669,0;

Duplicates CHEMBL5193900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.sdf

Formula	C₂₈H₃₄N₅O₃
MW	488.61
InChIKey	ZDWBQZIZWCJTMO-OWBVVVBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.9717
PSA	88
MR	148.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.34637
PM7_Total_Energy_ev	-5708.75058
PM7_Electronic_Energy_ev	-58537.26633
PM7_Dipole_Debye	12.88947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.346
PM7_LUMO_Energy_ev	-3.243
PM7_COSMO_Area_square_ang	452.06
PM7_COSMO_Volue_cubic_ang	620.57
PM7_Electron_Affinity_ev	3.243
PM7_Ionization_Energy_ev	11.346
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-7.2945
PM7_Electronigativity_ev	7.2945
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	6.5666703998519065
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-isopropylpiperazin-4-ium-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)C(C)C
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)C(C)C
InChI	1/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/p+1/fC28H34N5O3/h30-32H/q+1
InChI_3D	1S/C28H33N5O3/c1-21(2)32-14-16-33(17-15-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)19-30-28(35)36-20-23-6-5-13-29-18-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,30,35)(H,31,34)/p+1
AuxInfo	1/1/N:24,25,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,26,27,28,14,15,17,13,16,18,19,29,33,32,31,30,34,35,36/E:(1,2)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;;s14;s15;s24s25;d11s12;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;s31;/rC:3.4564,-10.0167,0;2.5925,-10.5205,0;-.8675,.4975,0;3.4578,-9.0167,0;;2.5908,-4.5025,0;4.3258,-4.505,0;1.7212,-10.0193,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5865,-8.5154,0;3.459,-4.0063,0;.8675,.4975,0;1.7138,-9.0141,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;-.6669,-8.6451,0;.1982,-7.1414,0;-1.5381,-8.1439,0;-.673,-6.6402,0;-4.252,-7.6257,0;-3.4448,-6.4645,0;3.4605,-3.0063,0;1.7328,-.0038,0;-3.2678,-7.4487,0;0,2.0104,0;.1969,-8.1414,0;-1.5454,-7.1389,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;3.8897,-10.2661,0;2.594,-11.0205,0;-1.3001,.2469,0;3.8908,-8.7667,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2893,-10.2712,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3443,-9.027,0;-.9874,-9.0289,0;.3689,-6.6715,0;.6906,-7.2284,0;-1.7075,-8.6143,0;-2.031,-8.0597,0;-.9935,-6.2564,0;-.3514,-6.2573,0;-4.1635,-8.1178,0;-4.3405,-7.1336,0;-4.7441,-7.7142,0;-3.9369,-6.553,0;-2.9527,-6.376,0;-3.5333,-5.9724,0;2.9605,-3.0055,0;3.9605,-3.007,0;1.4822,-.4364,0;1.9834,.4289,0;-3.1793,-7.9408,0;3.8873,-7.2673,0;3.8953,-1.7569,0;-1.7163,-6.669,0;
Duplicates	CHEMBL5193900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193900_p7.sdf