CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189625_p0 (2531718)

Formula C₃₆H₃₄N₆O₄

MW 614.7

InChIKey IRHAVCJZAHUFEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 87

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 2.5534

PSA 91.1

MR 197.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.0686

PM7_Total_Energy_ev -7177.60521

PM7_Electronic_Energy_ev -73254.14148

PM7_Dipole_Debye 3.12077

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -2.599

PM7_COSMO_Area_square_ang 591.13

PM7_COSMO_Volue_cubic_ang 703.77

PM7_Electron_Affinity_ev 2.599

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 5.527

PM7_Global_Hardness_ev 2.7635

PM7_Global_Softness_ev 0.3618599601954044

PM7_Chemical_Potential_ev -5.3625

PM7_Electronigativity_ev 5.3625

PM7_Back_Donation_Energy_ev -0.690875

PM7_Electrophilicity_ev 5.202896010493939

OPENEYE_Name 6,13-bis[3-(4-methylpiperazin-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)N2CCN(CC2)C)N3C(=O)c4ccc5c6c4c(ccc6C(=O)N(C5=O)c7cccc(c7)N8CCN(CC8)C)C3=O

Canonical_SMILES CN1CCN(CC1)c1cccc(c1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1cccc(c1)N1CCN(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

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

AuxInfo 1/0/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)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5025,.8661,0;8.3184,.7965,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;-1.5025,.8632,0;7.3184,.8047,0;-3.0052,-.0044,0;8.8113,-.0795,0;-1.5026,-.8719,0;7.2991,-.9303,0;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;6.8063,-.0542,0;-2.5078,-.8778,0;8.3041,-.9474,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;-2.5054,-2.6085,0;-4.0078,-1.741,0;9.7944,-1.8273,0;8.2825,-2.6779,0;-3.008,-3.4789,0;-4.5104,-2.6115,0;10.2873,-2.7033,0;8.7753,-3.5539,0;-4.513,-4.3507,0;10.2705,-4.4424,0;;5.0564,-.0322,0;-3.0078,-1.7438,0;8.7945,-1.8189,0;-4.0129,-3.4847,0;9.7802,-3.5709,0;.0109,-1.7386,0;.0095,1.7434,0;5.0264,-1.7796,0;5.0676,1.7182,0;-2.7519,1.2995,0;8.5725,1.2271,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;-1.2525,1.2962,0;7.0732,1.2405,0;-3.5052,-.0029,0;9.3112,-.0836,0;-1.2514,-1.3042,0;7.0431,-1.3597,0;-2.123,-2.2864,0;-2.1221,-2.9295,0;-4.4775,-1.5696,0;-3.92,-1.2488,0;9.7122,-1.3341,0;10.266,-1.6611,0;7.8956,-2.9947,0;7.9037,-2.3516,0;-2.5378,-3.649,0;-3.0929,-3.9716,0;-4.8946,-2.9314,0;-4.8927,-2.2893,0;10.6732,-2.3854,0;10.668,-3.0274,0;8.8548,-4.0475,0;8.3033,-3.7188,0;-4.08,-4.6007,0;-4.946,-4.1007,0;-4.763,-4.7837,0;10.7063,-4.1972,0;9.8347,-4.6876,0;10.5157,-4.8782,0;

Duplicates CHEMBL5189625_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.sdf

Formula	C₃₆H₃₄N₆O₄
MW	614.7
InChIKey	IRHAVCJZAHUFEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	87
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	2.5534
PSA	91.1
MR	197.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.0686
PM7_Total_Energy_ev	-7177.60521
PM7_Electronic_Energy_ev	-73254.14148
PM7_Dipole_Debye	3.12077
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-2.599
PM7_COSMO_Area_square_ang	591.13
PM7_COSMO_Volue_cubic_ang	703.77
PM7_Electron_Affinity_ev	2.599
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	5.527
PM7_Global_Hardness_ev	2.7635
PM7_Global_Softness_ev	0.3618599601954044
PM7_Chemical_Potential_ev	-5.3625
PM7_Electronigativity_ev	5.3625
PM7_Back_Donation_Energy_ev	-0.690875
PM7_Electrophilicity_ev	5.202896010493939
OPENEYE_Name	6,13-bis[3-(4-methylpiperazin-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)N2CCN(CC2)C)N3C(=O)c4ccc5c6c4c(ccc6C(=O)N(C5=O)c7cccc(c7)N8CCN(CC8)C)C3=O
Canonical_SMILES	CN1CCN(CC1)c1cccc(c1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1cccc(c1)N1CCN(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
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
AuxInfo	1/0/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)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5025,.8661,0;8.3184,.7965,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;-1.5025,.8632,0;7.3184,.8047,0;-3.0052,-.0044,0;8.8113,-.0795,0;-1.5026,-.8719,0;7.2991,-.9303,0;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;6.8063,-.0542,0;-2.5078,-.8778,0;8.3041,-.9474,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;-2.5054,-2.6085,0;-4.0078,-1.741,0;9.7944,-1.8273,0;8.2825,-2.6779,0;-3.008,-3.4789,0;-4.5104,-2.6115,0;10.2873,-2.7033,0;8.7753,-3.5539,0;-4.513,-4.3507,0;10.2705,-4.4424,0;;5.0564,-.0322,0;-3.0078,-1.7438,0;8.7945,-1.8189,0;-4.0129,-3.4847,0;9.7802,-3.5709,0;.0109,-1.7386,0;.0095,1.7434,0;5.0264,-1.7796,0;5.0676,1.7182,0;-2.7519,1.2995,0;8.5725,1.2271,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;-1.2525,1.2962,0;7.0732,1.2405,0;-3.5052,-.0029,0;9.3112,-.0836,0;-1.2514,-1.3042,0;7.0431,-1.3597,0;-2.123,-2.2864,0;-2.1221,-2.9295,0;-4.4775,-1.5696,0;-3.92,-1.2488,0;9.7122,-1.3341,0;10.266,-1.6611,0;7.8956,-2.9947,0;7.9037,-2.3516,0;-2.5378,-3.649,0;-3.0929,-3.9716,0;-4.8946,-2.9314,0;-4.8927,-2.2893,0;10.6732,-2.3854,0;10.668,-3.0274,0;8.8548,-4.0475,0;8.3033,-3.7188,0;-4.08,-4.6007,0;-4.946,-4.1007,0;-4.763,-4.7837,0;10.7063,-4.1972,0;9.8347,-4.6876,0;10.5157,-4.8782,0;
Duplicates	CHEMBL5189625_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189625_p0.sdf