CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198723_p7 (2541650)

Formula C₃₄H₄₄N₆O₄

MW 600.76

InChIKey NPTXYBBWKBWPIO-CNVSQHFWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 1.3008

PSA 93.5

MR 191.635

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.92865

PM7_Total_Energy_ev -7053.84242

PM7_Electronic_Energy_ev -78592.22972

PM7_Dipole_Debye 3.0779

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.448

PM7_LUMO_Energy_ev -7.159

PM7_COSMO_Area_square_ang 566.34

PM7_COSMO_Volue_cubic_ang 731.89

PM7_Electron_Affinity_ev 7.159

PM7_Ionization_Energy_ev 13.448

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -10.3035

PM7_Electronigativity_ev 10.3035

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 16.88060299729687

OPENEYE_Name 6,13-bis[[1-[(4-methylpiperazin-1-ium-1-yl)methyl]cyclopropyl]methyl]-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 c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)CC5(CC5)C[NH+]6CCN(CC6)C)CC7(CC7)C[NH+]8CCN(CC8)C

Canonical_SMILES CN1CC[NH+](CC1)CC1(CC1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)CC1(CC1)C[NH+]1CCN(CC1)C

InChI 1/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3/p+2/fC34H44N6O4/h37-38H/q+2

InChI_3D 1S/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3/p+2

AuxInfo 1/1/N:29,30,1,3,2,4,15,16,17,18,19,20,21,22,23,24,25,26,33,34,31,32,7,9,8,10,5,6,11,13,12,14,27,28,37,38,39,40,35,36,41,43,42,44/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)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;s15;;s17;;;;;s19;s20;s21;s22;s15s16;s17s18;;;s27;s28;s27;s28;s11s13s31;s12s14s32;s19s20s29;s21s22s30;s23s24s33;s25s26s34;d11;d12;d13;d14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-2.9415,.3399,0;-2.1761,.9835,0;7.9685,-1.0554,0;8.7427,-.4226,0;-.9659,-3.5837,0;-2.466,-4.455,0;8.4745,5.1153,0;6.9623,4.265,0;-1.4707,-2.7146,0;-2.9708,-3.5859,0;8.9671,4.2392,0;7.4549,3.3889,0;-2,-.0028,0;7.8062,-.0668,0;-.9637,-5.3143,0;6.9844,5.9955,0;-1,-.0014,0;6.0563,-.0448,0;-2.173,-.9878,0;8.133,1.6524,0;;5.0564,-.0322,0;-1.466,-4.4496,0;7.4745,5.1239,0;-2.4757,-2.7114,0;8.4597,3.3717,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-3.3247,.661,0;-3.1913,-.0932,0;-1.7065,1.1553,0;-2.4267,1.4161,0;8.213,-1.4916,0;7.4966,-1.2207,0;8.9986,.0069,0;9.1215,-.7491,0;-.5826,-3.9048,0;-.5834,-3.2616,0;-2.9352,-4.6277,0;-2.377,-4.947,0;8.3923,5.6085,0;8.9461,5.2813,0;6.5754,3.9483,0;6.5836,4.5914,0;-1.001,-2.5432,0;-1.5569,-2.2221,0;-3.3559,-3.267,0;-3.3524,-3.909,0;9.3531,4.5569,0;9.3477,3.9149,0;7.5342,2.8952,0;6.9828,3.2241,0;-1.3961,-5.5655,0;-.5314,-5.0632,0;-.7126,-5.7467,0;7.4202,6.2406,0;6.5485,5.7505,0;6.7393,6.4313,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-2.6654,-.9013,0;-1.6805,-1.0742,0;7.6418,1.7458,0;8.6242,1.5591,0;-2.9463,-2.5425,0;8.9279,3.1962,0;

Duplicates CHEMBL5198723_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.sdf

Formula	C₃₄H₄₄N₆O₄
MW	600.76
InChIKey	NPTXYBBWKBWPIO-CNVSQHFWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	1.3008
PSA	93.5
MR	191.635
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.92865
PM7_Total_Energy_ev	-7053.84242
PM7_Electronic_Energy_ev	-78592.22972
PM7_Dipole_Debye	3.0779
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.448
PM7_LUMO_Energy_ev	-7.159
PM7_COSMO_Area_square_ang	566.34
PM7_COSMO_Volue_cubic_ang	731.89
PM7_Electron_Affinity_ev	7.159
PM7_Ionization_Energy_ev	13.448
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-10.3035
PM7_Electronigativity_ev	10.3035
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	16.88060299729687
OPENEYE_Name	6,13-bis[[1-[(4-methylpiperazin-1-ium-1-yl)methyl]cyclopropyl]methyl]-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	c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)CC5(CC5)C[NH+]6CCN(CC6)C)CC7(CC7)C[NH+]8CCN(CC8)C
Canonical_SMILES	CN1CC[NH+](CC1)CC1(CC1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)CC1(CC1)C[NH+]1CCN(CC1)C
InChI	1/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3/p+2/fC34H44N6O4/h37-38H/q+2
InChI_3D	1S/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3/p+2
AuxInfo	1/1/N:29,30,1,3,2,4,15,16,17,18,19,20,21,22,23,24,25,26,33,34,31,32,7,9,8,10,5,6,11,13,12,14,27,28,37,38,39,40,35,36,41,43,42,44/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)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;s15;;s17;;;;;s19;s20;s21;s22;s15s16;s17s18;;;s27;s28;s27;s28;s11s13s31;s12s14s32;s19s20s29;s21s22s30;s23s24s33;s25s26s34;d11;d12;d13;d14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-2.9415,.3399,0;-2.1761,.9835,0;7.9685,-1.0554,0;8.7427,-.4226,0;-.9659,-3.5837,0;-2.466,-4.455,0;8.4745,5.1153,0;6.9623,4.265,0;-1.4707,-2.7146,0;-2.9708,-3.5859,0;8.9671,4.2392,0;7.4549,3.3889,0;-2,-.0028,0;7.8062,-.0668,0;-.9637,-5.3143,0;6.9844,5.9955,0;-1,-.0014,0;6.0563,-.0448,0;-2.173,-.9878,0;8.133,1.6524,0;;5.0564,-.0322,0;-1.466,-4.4496,0;7.4745,5.1239,0;-2.4757,-2.7114,0;8.4597,3.3717,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-3.3247,.661,0;-3.1913,-.0932,0;-1.7065,1.1553,0;-2.4267,1.4161,0;8.213,-1.4916,0;7.4966,-1.2207,0;8.9986,.0069,0;9.1215,-.7491,0;-.5826,-3.9048,0;-.5834,-3.2616,0;-2.9352,-4.6277,0;-2.377,-4.947,0;8.3923,5.6085,0;8.9461,5.2813,0;6.5754,3.9483,0;6.5836,4.5914,0;-1.001,-2.5432,0;-1.5569,-2.2221,0;-3.3559,-3.267,0;-3.3524,-3.909,0;9.3531,4.5569,0;9.3477,3.9149,0;7.5342,2.8952,0;6.9828,3.2241,0;-1.3961,-5.5655,0;-.5314,-5.0632,0;-.7126,-5.7467,0;7.4202,6.2406,0;6.5485,5.7505,0;6.7393,6.4313,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-2.6654,-.9013,0;-1.6805,-1.0742,0;7.6418,1.7458,0;8.6242,1.5591,0;-2.9463,-2.5425,0;8.9279,3.1962,0;
Duplicates	CHEMBL5198723_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p7.sdf