CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189625_p7 (2531719)

Formula C₃₆H₃₆N₆O₄

MW 616.72

InChIKey IRHAVCJZAHUFEZ-IOKZKNJUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 89

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 2.9818

PSA 93.5

MR 199.511

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.62756

PM7_Total_Energy_ev -7190.99211

PM7_Electronic_Energy_ev -74115.14156

PM7_Dipole_Debye 9.07386

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.367

PM7_LUMO_Energy_ev -5.708

PM7_COSMO_Area_square_ang 596.21

PM7_COSMO_Volue_cubic_ang 715.79

PM7_Electron_Affinity_ev 5.708

PM7_Ionization_Energy_ev 12.367

PM7_Energy_Gap_ev 6.659

PM7_Global_Hardness_ev 3.3295

PM7_Global_Softness_ev 0.3003453972067878

PM7_Chemical_Potential_ev -9.0375

PM7_Electronigativity_ev 9.0375

PM7_Back_Donation_Energy_ev -0.832375

PM7_Electrophilicity_ev 12.265566338789608

OPENEYE_Name 6,13-bis[3-(4-methylpiperazin-4-ium-1-yl)phenyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

SMILES c1cc(cc(c1)N2CC[NH+](CC2)C)N3C(=O)c4ccc5c6c4c(ccc6C(=O)N(C5=O)c7cccc(c7)N8CC[NH+](CC8)C)C3=O

Canonical_SMILES C[NH+]1CCN(CC1)c1cccc(c1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1cccc(c1)N1CC[NH+](CC1)C

InChI 1/C36H34N6O4/c1-37-13-17-39(18-14-37)23-5-3-7-25(21-23)41-33(43)27-9-11-29-32-30(12-10-28(31(27)32)34(41)44)36(46)42(35(29)45)26-8-4-6-24(22-26)40-19-15-38(2)16-20-40/h3-12,21-22H,13-20H2,1-2H3/p+2/fC36H36N6O4/h37-38H/q+2

InChI_3D 1S/C36H34N6O4/c1-37-13-17-39(18-14-37)23-5-3-7-25(21-23)41-33(43)27-9-11-29-32-30(12-10-28(31(27)32)34(41)44)36(46)42(35(29)45)26-8-4-6-24(22-26)40-19-15-38(2)16-20-40/h3-12,21-22H,13-20H2,1-2H3/p+2

AuxInfo 1/1/N:35,36,1,2,9,10,7,8,3,4,5,6,31,32,33,34,27,28,29,30,11,12,21,22,19,20,15,16,17,18,13,14,23,24,25,26,41,42,39,40,37,38,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44,45,46)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;s1;s2;;;;s13;s3d13;d4s13;s5d14;d6s14;s7d11;s8d12;d9s11;d10s12;s15;s16;s17;s18;;;;;s27;s28;s29;s30;;;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s31s32s35;s33s34s36;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;/rC:-2.5001,-.8732,0;7.5684,.806,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;-1.5,-.8675,0;6.5684,.8142,0;-3.0052,-.0041,0;8.0613,-.0701,0;-1.5051,.8677,0;6.5492,-.9208,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;-1,-.0014,0;6.0563,-.0448,0;-2.5102,.8707,0;7.5542,-.938,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;-4.0127,1.7297,0;-2.5128,2.6014,0;7.5326,-2.6685,0;9.0445,-1.8178,0;-4.5177,2.5987,0;-3.0179,3.4704,0;8.0254,-3.5445,0;9.5373,-2.6938,0;-5.6701,4.0639,0;8.7039,-5.2807,0;;5.0564,-.0322,0;-3.0127,1.7353,0;8.0445,-1.8095,0;-4.0228,3.4733,0;9.0302,-3.5614,0;.0109,-1.7386,0;.0095,1.7434,0;5.0264,-1.7796,0;5.0676,1.7182,0;-2.7482,-1.3073,0;7.8226,1.2365,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;-1.2488,-1.2997,0;6.3233,1.2499,0;-3.5051,-.007,0;8.5613,-.0742,0;-1.2551,1.3007,0;6.2931,-1.3503,0;-3.9236,1.2377,0;-4.4819,1.5569,0;-2.1304,2.9235,0;-2.1295,2.2804,0;7.1537,-2.3421,0;7.1457,-2.9852,0;9.5161,-1.6516,0;8.9622,-1.3247,0;-4.8992,2.2754,0;-4.9029,2.9175,0;-3.1042,3.9629,0;-2.5482,3.6418,0;7.5534,-3.7093,0;8.1048,-4.0381,0;9.918,-3.018,0;9.9233,-2.376,0;-5.8389,3.5933,0;-5.5014,4.5346,0;-6.1408,4.2327,0;8.2126,-5.1875,0;9.1951,-5.374,0;8.6106,-5.772,0;-3.9364,3.9658,0;9.4985,-3.7368,0;

Duplicates CHEMBL5189625_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.sdf

Formula	C₃₆H₃₆N₆O₄
MW	616.72
InChIKey	IRHAVCJZAHUFEZ-IOKZKNJUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	89
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	2.9818
PSA	93.5
MR	199.511
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.62756
PM7_Total_Energy_ev	-7190.99211
PM7_Electronic_Energy_ev	-74115.14156
PM7_Dipole_Debye	9.07386
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.367
PM7_LUMO_Energy_ev	-5.708
PM7_COSMO_Area_square_ang	596.21
PM7_COSMO_Volue_cubic_ang	715.79
PM7_Electron_Affinity_ev	5.708
PM7_Ionization_Energy_ev	12.367
PM7_Energy_Gap_ev	6.659
PM7_Global_Hardness_ev	3.3295
PM7_Global_Softness_ev	0.3003453972067878
PM7_Chemical_Potential_ev	-9.0375
PM7_Electronigativity_ev	9.0375
PM7_Back_Donation_Energy_ev	-0.832375
PM7_Electrophilicity_ev	12.265566338789608
OPENEYE_Name	6,13-bis[3-(4-methylpiperazin-4-ium-1-yl)phenyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILES	c1cc(cc(c1)N2CC[NH+](CC2)C)N3C(=O)c4ccc5c6c4c(ccc6C(=O)N(C5=O)c7cccc(c7)N8CC[NH+](CC8)C)C3=O
Canonical_SMILES	C[NH+]1CCN(CC1)c1cccc(c1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1cccc(c1)N1CC[NH+](CC1)C
InChI	1/C36H34N6O4/c1-37-13-17-39(18-14-37)23-5-3-7-25(21-23)41-33(43)27-9-11-29-32-30(12-10-28(31(27)32)34(41)44)36(46)42(35(29)45)26-8-4-6-24(22-26)40-19-15-38(2)16-20-40/h3-12,21-22H,13-20H2,1-2H3/p+2/fC36H36N6O4/h37-38H/q+2
InChI_3D	1S/C36H34N6O4/c1-37-13-17-39(18-14-37)23-5-3-7-25(21-23)41-33(43)27-9-11-29-32-30(12-10-28(31(27)32)34(41)44)36(46)42(35(29)45)26-8-4-6-24(22-26)40-19-15-38(2)16-20-40/h3-12,21-22H,13-20H2,1-2H3/p+2
AuxInfo	1/1/N:35,36,1,2,9,10,7,8,3,4,5,6,31,32,33,34,27,28,29,30,11,12,21,22,19,20,15,16,17,18,13,14,23,24,25,26,41,42,39,40,37,38,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44,45,46)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;s1;s2;;;;s13;s3d13;d4s13;s5d14;d6s14;s7d11;s8d12;d9s11;d10s12;s15;s16;s17;s18;;;;;s27;s28;s29;s30;;;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s31s32s35;s33s34s36;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;/rC:-2.5001,-.8732,0;7.5684,.806,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;-1.5,-.8675,0;6.5684,.8142,0;-3.0052,-.0041,0;8.0613,-.0701,0;-1.5051,.8677,0;6.5492,-.9208,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;-1,-.0014,0;6.0563,-.0448,0;-2.5102,.8707,0;7.5542,-.938,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;-4.0127,1.7297,0;-2.5128,2.6014,0;7.5326,-2.6685,0;9.0445,-1.8178,0;-4.5177,2.5987,0;-3.0179,3.4704,0;8.0254,-3.5445,0;9.5373,-2.6938,0;-5.6701,4.0639,0;8.7039,-5.2807,0;;5.0564,-.0322,0;-3.0127,1.7353,0;8.0445,-1.8095,0;-4.0228,3.4733,0;9.0302,-3.5614,0;.0109,-1.7386,0;.0095,1.7434,0;5.0264,-1.7796,0;5.0676,1.7182,0;-2.7482,-1.3073,0;7.8226,1.2365,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;-1.2488,-1.2997,0;6.3233,1.2499,0;-3.5051,-.007,0;8.5613,-.0742,0;-1.2551,1.3007,0;6.2931,-1.3503,0;-3.9236,1.2377,0;-4.4819,1.5569,0;-2.1304,2.9235,0;-2.1295,2.2804,0;7.1537,-2.3421,0;7.1457,-2.9852,0;9.5161,-1.6516,0;8.9622,-1.3247,0;-4.8992,2.2754,0;-4.9029,2.9175,0;-3.1042,3.9629,0;-2.5482,3.6418,0;7.5534,-3.7093,0;8.1048,-4.0381,0;9.918,-3.018,0;9.9233,-2.376,0;-5.8389,3.5933,0;-5.5014,4.5346,0;-6.1408,4.2327,0;8.2126,-5.1875,0;9.1951,-5.374,0;8.6106,-5.772,0;-3.9364,3.9658,0;9.4985,-3.7368,0;
Duplicates	CHEMBL5189625_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p7.sdf