CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190278_p7 (2532469)

Formula C₃₆H₃₆N₆O₄

MW 616.72

InChIKey PVADNTICAFMIJI-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 301.71651

PM7_Total_Energy_ev -7190.98517

PM7_Electronic_Energy_ev -72154.77227

PM7_Dipole_Debye 0.60792

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.055

PM7_LUMO_Energy_ev -5.405

PM7_COSMO_Area_square_ang 600.24

PM7_COSMO_Volue_cubic_ang 712.48

PM7_Electron_Affinity_ev 5.405

PM7_Ionization_Energy_ev 12.055

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -8.73

PM7_Electronigativity_ev 8.73

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 11.460586466165413

OPENEYE_Name 6,13-bis[4-(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 c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)c5ccc(cc5)N6CC[NH+](CC6)C)c7ccc(cc7)N8CC[NH+](CC8)C

Canonical_SMILES O=c1c2ccc3c4c2c(c(=O)n1c1ccc(cc1)N1CC[NH+](CC1)C)ccc4c(=O)n(c3=O)c1ccc(cc1)N1CC[NH+](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/p+2/fC36H36N6O4/h37-38H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;-2.2463,-.8707,0;-2.2487,.8643,0;6.5647,.8164,0;6.5429,-.9185,0;-3.2515,-.8721,0;-3.2539,.8629,0;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;-1.75,-.0025,0;6.0563,-.0448,0;-3.7604,-.0053,0;8.0666,-.0701,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-5.2568,-.8749,0;-5.2592,.8599,0;9.575,.7784,0;9.5531,-.9562,0;-6.2619,-.8763,0;-6.2643,.8585,0;10.58,.7658,0;10.5582,-.9689,0;-8.1074,-1.1389,0;12.429,1.0026,0;;5.0564,-.0322,0;-4.7604,-.0067,0;9.0665,-.0826,0;-6.7706,-.0096,0;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;-1.995,-1.303,0;-1.9987,1.2973,0;6.3195,1.2522,0;6.2868,-1.3479,0;-3.4996,-1.3062,0;-3.5033,1.2963,0;7.824,1.2343,0;7.7912,-1.3679,0;-4.7864,-1.0443,0;-5.3424,-1.3675,0;-5.3463,1.3523,0;-4.7893,1.0308,0;9.107,.9545,0;9.6675,1.2698,0;9.6333,-1.4498,0;9.0809,-1.1204,0;-6.1734,-1.3684,0;-6.7308,-1.0498,0;-6.7338,1.0307,0;-6.1772,1.3509,0;10.4984,1.2591,0;11.0513,.9327,0;11.0251,-1.1476,0;10.4642,-1.46,0;-8.4301,-.757,0;-7.7847,-1.5209,0;-8.4893,-1.4616,0;12.7463,.6162,0;12.1117,1.3891,0;12.8154,1.3199,0;-7.1535,.312,0;11.4548,-.4348,0;

Duplicates CHEMBL5190278_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.sdf

Formula	C₃₆H₃₆N₆O₄
MW	616.72
InChIKey	PVADNTICAFMIJI-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	301.71651
PM7_Total_Energy_ev	-7190.98517
PM7_Electronic_Energy_ev	-72154.77227
PM7_Dipole_Debye	0.60792
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.055
PM7_LUMO_Energy_ev	-5.405
PM7_COSMO_Area_square_ang	600.24
PM7_COSMO_Volue_cubic_ang	712.48
PM7_Electron_Affinity_ev	5.405
PM7_Ionization_Energy_ev	12.055
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-8.73
PM7_Electronigativity_ev	8.73
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	11.460586466165413
OPENEYE_Name	6,13-bis[4-(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	c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)c5ccc(cc5)N6CC[NH+](CC6)C)c7ccc(cc7)N8CC[NH+](CC8)C
Canonical_SMILES	O=c1c2ccc3c4c2c(c(=O)n1c1ccc(cc1)N1CC[NH+](CC1)C)ccc4c(=O)n(c3=O)c1ccc(cc1)N1CC[NH+](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/p+2/fC36H36N6O4/h37-38H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;-2.2463,-.8707,0;-2.2487,.8643,0;6.5647,.8164,0;6.5429,-.9185,0;-3.2515,-.8721,0;-3.2539,.8629,0;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;-1.75,-.0025,0;6.0563,-.0448,0;-3.7604,-.0053,0;8.0666,-.0701,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-5.2568,-.8749,0;-5.2592,.8599,0;9.575,.7784,0;9.5531,-.9562,0;-6.2619,-.8763,0;-6.2643,.8585,0;10.58,.7658,0;10.5582,-.9689,0;-8.1074,-1.1389,0;12.429,1.0026,0;;5.0564,-.0322,0;-4.7604,-.0067,0;9.0665,-.0826,0;-6.7706,-.0096,0;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;-1.995,-1.303,0;-1.9987,1.2973,0;6.3195,1.2522,0;6.2868,-1.3479,0;-3.4996,-1.3062,0;-3.5033,1.2963,0;7.824,1.2343,0;7.7912,-1.3679,0;-4.7864,-1.0443,0;-5.3424,-1.3675,0;-5.3463,1.3523,0;-4.7893,1.0308,0;9.107,.9545,0;9.6675,1.2698,0;9.6333,-1.4498,0;9.0809,-1.1204,0;-6.1734,-1.3684,0;-6.7308,-1.0498,0;-6.7338,1.0307,0;-6.1772,1.3509,0;10.4984,1.2591,0;11.0513,.9327,0;11.0251,-1.1476,0;10.4642,-1.46,0;-8.4301,-.757,0;-7.7847,-1.5209,0;-8.4893,-1.4616,0;12.7463,.6162,0;12.1117,1.3891,0;12.8154,1.3199,0;-7.1535,.312,0;11.4548,-.4348,0;
Duplicates	CHEMBL5190278_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190278_p7.sdf