CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190278_p0 (2532468)

Formula C₃₆H₃₄N₆O₄

MW 614.7

InChIKey PVADNTICAFMIJI-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 -3.1555

PM7_Total_Energy_ev -7177.56279

PM7_Electronic_Energy_ev -71231.50661

PM7_Dipole_Debye 0.42976

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -2.531

PM7_COSMO_Area_square_ang 595.09

PM7_COSMO_Volue_cubic_ang 701.97

PM7_Electron_Affinity_ev 2.531

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 5.514

PM7_Global_Hardness_ev 2.757

PM7_Global_Softness_ev 0.36271309394269136

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -0.68925

PM7_Electrophilicity_ev 5.071262966993109

OPENEYE_Name 6,13-bis[4-(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 c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)c5ccc(cc5)N6CCN(CC6)C)c7ccc(cc7)N8CCN(CC8)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1ccc(cc1)N1CCN(CC1)C

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

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

AuxInfo 1/0/N:35,36,9,10,11,12,5,6,7,8,1,3,2,4,31,32,33,34,27,28,29,30,21,22,19,20,15,17,16,18,13,14,23,25,24,26,41,42,39,40,37,38,43,45,44,46/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:d1;;s3;;;;;d5;s6;d7;s8;;s13;s1d13;s2d14;d3s13;d4s14;s5d6;s7d8;s9d10;s11d12;s15;s16;s17;s18;;;;;s27;s28;s29;s30;;;s19s23s25;s20s24s26;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:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;-1.4963,-.8696,0;-1.4987,.8654,0;6.5647,.8164,0;6.5429,-.9185,0;-2.5015,-.871,0;-2.5039,.864,0;7.5698,.8038,0;7.548,-.9311,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;-1,-.0014,0;6.0563,-.0448,0;-3.0104,-.0043,0;8.0666,-.0701,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-4.5068,-.8738,0;-4.5092,.861,0;9.575,.7784,0;9.5531,-.9562,0;-5.5119,-.8752,0;-5.5143,.8596,0;10.58,.7658,0;10.5582,-.9689,0;-7.0206,-.0099,0;12.0764,-.1205,0;;5.0564,-.0322,0;-4.0104,-.0057,0;9.0665,-.0826,0;-6.0206,-.0085,0;11.0765,-.1079,0;.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;-1.245,-1.3019,0;-1.2487,1.2984,0;6.3195,1.2522,0;6.2868,-1.3479,0;-2.7496,-1.3051,0;-2.7533,1.2973,0;7.824,1.2343,0;7.7912,-1.3679,0;-4.0364,-1.0433,0;-4.5924,-1.3664,0;-4.5963,1.3534,0;-4.0393,1.0318,0;9.107,.9545,0;9.6675,1.2698,0;9.6333,-1.4498,0;9.0809,-1.1204,0;-5.4234,-1.3673,0;-5.9808,-1.0487,0;-5.9838,1.0317,0;-5.4272,1.3519,0;10.4984,1.2591,0;11.0513,.9327,0;11.0251,-1.1476,0;10.4642,-1.46,0;-7.0213,.49,0;-7.0199,-.5099,0;-7.5206,-.0107,0;12.0827,.3795,0;12.0702,-.6204,0;12.5764,-.1268,0;

Duplicates CHEMBL5190278_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.sdf

Formula	C₃₆H₃₄N₆O₄
MW	614.7
InChIKey	PVADNTICAFMIJI-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	-3.1555
PM7_Total_Energy_ev	-7177.56279
PM7_Electronic_Energy_ev	-71231.50661
PM7_Dipole_Debye	0.42976
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-2.531
PM7_COSMO_Area_square_ang	595.09
PM7_COSMO_Volue_cubic_ang	701.97
PM7_Electron_Affinity_ev	2.531
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	5.514
PM7_Global_Hardness_ev	2.757
PM7_Global_Softness_ev	0.36271309394269136
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-0.68925
PM7_Electrophilicity_ev	5.071262966993109
OPENEYE_Name	6,13-bis[4-(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	c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)c5ccc(cc5)N6CCN(CC6)C)c7ccc(cc7)N8CCN(CC8)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)c1ccc(cc1)N1CCN(CC1)C
InChI	1/C36H34N6O4/c1-37-15-19-39(20-16-37)23-3-7-25(8-4-23)41-33(43)27-11-13-29-32-30(14-12-28(31(27)32)34(41)44)36(46)42(35(29)45)26-9-5-24(6-10-26)40-21-17-38(2)18-22-40/h3-14H,15-22H2,1-2H3
InChI_3D	1S/C36H34N6O4/c1-37-15-19-39(20-16-37)23-3-7-25(8-4-23)41-33(43)27-11-13-29-32-30(14-12-28(31(27)32)34(41)44)36(46)42(35(29)45)26-9-5-24(6-10-26)40-21-17-38(2)18-22-40/h3-14H,15-22H2,1-2H3
AuxInfo	1/0/N:35,36,9,10,11,12,5,6,7,8,1,3,2,4,31,32,33,34,27,28,29,30,21,22,19,20,15,17,16,18,13,14,23,25,24,26,41,42,39,40,37,38,43,45,44,46/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:d1;;s3;;;;;d5;s6;d7;s8;;s13;s1d13;s2d14;d3s13;d4s14;s5d6;s7d8;s9d10;s11d12;s15;s16;s17;s18;;;;;s27;s28;s29;s30;;;s19s23s25;s20s24s26;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:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;-1.4963,-.8696,0;-1.4987,.8654,0;6.5647,.8164,0;6.5429,-.9185,0;-2.5015,-.871,0;-2.5039,.864,0;7.5698,.8038,0;7.548,-.9311,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;-1,-.0014,0;6.0563,-.0448,0;-3.0104,-.0043,0;8.0666,-.0701,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-4.5068,-.8738,0;-4.5092,.861,0;9.575,.7784,0;9.5531,-.9562,0;-5.5119,-.8752,0;-5.5143,.8596,0;10.58,.7658,0;10.5582,-.9689,0;-7.0206,-.0099,0;12.0764,-.1205,0;;5.0564,-.0322,0;-4.0104,-.0057,0;9.0665,-.0826,0;-6.0206,-.0085,0;11.0765,-.1079,0;.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;-1.245,-1.3019,0;-1.2487,1.2984,0;6.3195,1.2522,0;6.2868,-1.3479,0;-2.7496,-1.3051,0;-2.7533,1.2973,0;7.824,1.2343,0;7.7912,-1.3679,0;-4.0364,-1.0433,0;-4.5924,-1.3664,0;-4.5963,1.3534,0;-4.0393,1.0318,0;9.107,.9545,0;9.6675,1.2698,0;9.6333,-1.4498,0;9.0809,-1.1204,0;-5.4234,-1.3673,0;-5.9808,-1.0487,0;-5.9838,1.0317,0;-5.4272,1.3519,0;10.4984,1.2591,0;11.0513,.9327,0;11.0251,-1.1476,0;10.4642,-1.46,0;-7.0213,.49,0;-7.0199,-.5099,0;-7.5206,-.0107,0;12.0827,.3795,0;12.0702,-.6204,0;12.5764,-.1268,0;
Duplicates	CHEMBL5190278_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p0.sdf