CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191083_m2_s0_p7 (2533361)

Formula C₃₆H₄₂Br₂N₈O₃

MW 794.59

InChIKey SVJGBZZBVMNUKB-XLEGMWIVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.4

logP 8.293

PSA 185.83

MR 210.774

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.36192

PM7_Total_Energy_ev -7796.02214

PM7_Electronic_Energy_ev -93778.21618

PM7_Dipole_Debye 29.49555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.83

PM7_LUMO_Energy_ev -5.361

PM7_COSMO_Area_square_ang 624.89

PM7_COSMO_Volue_cubic_ang 848.85

PM7_Electron_Affinity_ev 5.361

PM7_Ionization_Energy_ev 11.83

PM7_Energy_Gap_ev 6.469

PM7_Global_Hardness_ev 3.2345

PM7_Global_Softness_ev 0.30916679548616477

PM7_Chemical_Potential_ev -8.5955

PM7_Electronigativity_ev 8.5955

PM7_Back_Donation_Energy_ev -0.808625

PM7_Electrophilicity_ev 11.421026472406863

OPENEYE_Name [amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]butyl]-5,5-bis[(4-bromo-1-naphthyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]butylamino]methylene]ammonium

SMILES c1ccc2c(c1)c(ccc2Br)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc4ccc(c5c4cccc5)Br

Canonical_SMILES NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1ccc(c2c1cccc2)Br)Cc1ccc(c2c1cccc2)Br

InChI 1/C36H40Br2N8O3/c37-29-15-13-23(25-9-1-3-11-27(25)29)21-36(22-24-14-16-30(38)28-12-4-2-10-26(24)28)31(47)45(19-7-5-17-43-33(39)40)35(49)46(32(36)48)20-8-6-18-44-34(41)42/h1-4,9-16H,5-8,17-22H2,(H4,39,40,43)(H4,41,42,44)/p+2/fC36H42Br2N8O3/h43-44H,39-42H2/q+2

InChI_3D 1S/C36H42Br2N8O3/c37-29-15-13-23(25-9-1-3-11-27(25)29)21-36(22-24-14-16-30(38)28-12-4-2-10-26(24)28)31(47)45(19-7-5-17-43-33(39)40)35(49)46(32(36)48)20-8-6-18-44-34(41)42/h1-4,9-16,43-44H,5-8,17-22,39-42H2

AuxInfo 1/1/N:1,2,3,4,31,32,29,30,5,6,7,8,9,10,11,12,35,36,33,34,27,28,17,18,13,14,15,16,19,20,21,22,24,25,23,26,48,49,37,41,38,42,43,44,39,40,45,46,47/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)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;;;;;;s21s22;s17s26;s18s26;;;s29;s30;s29;s30;s31;s32;d24;d25;s21s23s33;s22s23s34;s24;s25;s24s35;s25s36;d21;d22;d23;s19;s20;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;s36;s36;s37;s38;s41;s41;s42;s42;s43;s44;s37;s38;/rC:1.343,-3.9408,0;-2.75,3.1259,0;1.0009,-4.8865,0;-3.7405,3.2997,0;.6962,-3.1774,0;-2.4097,2.185,0;.012,-5.0688,0;-4.3907,2.5327,0;-1.9253,-2.7608,0;-3.3528,-.2962,0;-2.2662,-3.707,0;-4.3431,-.1211,0;-.2905,-3.3499,0;-3.0502,1.4149,0;-.6314,-4.296,0;-4.0406,1.59,0;-.9358,-2.5859,0;-2.7087,.475,0;-1.6175,-4.4781,0;-4.6892,.8253,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.9282,-2.0072,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8647,6.5126,0;7.7935,-2.5084,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9296,-1.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9552,-5.4194,0;-5.6737,1.0007,0;1.8351,-3.8523,0;-2.4283,3.5087,0;1.3241,-5.268,0;-3.9106,3.7699,0;.8665,-2.7073,0;-1.9172,2.0987,0;-.1581,-5.539,0;-4.8832,2.6191,0;-2.2474,-2.3784,0;-3.1813,-.7659,0;-2.7584,-3.7949,0;-4.6643,-.5043,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,5.5126,0;1.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;-.8647,6.0126,0;7.7928,-3.0084,0;-.4316,8.2626,0;.4344,8.2626,0;7.3629,-.7578,0;6.4969,-.7566,0;1.3004,6.7626,0;6.0608,-3.006,0;-1.2977,6.7626,0;8.2269,-2.259,0;

Duplicates CHEMBL5191083_m2_s0_p7;CHEMBL5222337_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.sdf

Formula	C₃₆H₄₂Br₂N₈O₃
MW	794.59
InChIKey	SVJGBZZBVMNUKB-XLEGMWIVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.4
logP	8.293
PSA	185.83
MR	210.774
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.36192
PM7_Total_Energy_ev	-7796.02214
PM7_Electronic_Energy_ev	-93778.21618
PM7_Dipole_Debye	29.49555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.83
PM7_LUMO_Energy_ev	-5.361
PM7_COSMO_Area_square_ang	624.89
PM7_COSMO_Volue_cubic_ang	848.85
PM7_Electron_Affinity_ev	5.361
PM7_Ionization_Energy_ev	11.83
PM7_Energy_Gap_ev	6.469
PM7_Global_Hardness_ev	3.2345
PM7_Global_Softness_ev	0.30916679548616477
PM7_Chemical_Potential_ev	-8.5955
PM7_Electronigativity_ev	8.5955
PM7_Back_Donation_Energy_ev	-0.808625
PM7_Electrophilicity_ev	11.421026472406863
OPENEYE_Name	[amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]butyl]-5,5-bis[(4-bromo-1-naphthyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]butylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(ccc2Br)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc4ccc(c5c4cccc5)Br
Canonical_SMILES	NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1ccc(c2c1cccc2)Br)Cc1ccc(c2c1cccc2)Br
InChI	1/C36H40Br2N8O3/c37-29-15-13-23(25-9-1-3-11-27(25)29)21-36(22-24-14-16-30(38)28-12-4-2-10-26(24)28)31(47)45(19-7-5-17-43-33(39)40)35(49)46(32(36)48)20-8-6-18-44-34(41)42/h1-4,9-16H,5-8,17-22H2,(H4,39,40,43)(H4,41,42,44)/p+2/fC36H42Br2N8O3/h43-44H,39-42H2/q+2
InChI_3D	1S/C36H42Br2N8O3/c37-29-15-13-23(25-9-1-3-11-27(25)29)21-36(22-24-14-16-30(38)28-12-4-2-10-26(24)28)31(47)45(19-7-5-17-43-33(39)40)35(49)46(32(36)48)20-8-6-18-44-34(41)42/h1-4,9-16,43-44H,5-8,17-22,39-42H2
AuxInfo	1/1/N:1,2,3,4,31,32,29,30,5,6,7,8,9,10,11,12,35,36,33,34,27,28,17,18,13,14,15,16,19,20,21,22,24,25,23,26,48,49,37,41,38,42,43,44,39,40,45,46,47/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)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;;;;;;s21s22;s17s26;s18s26;;;s29;s30;s29;s30;s31;s32;d24;d25;s21s23s33;s22s23s34;s24;s25;s24s35;s25s36;d21;d22;d23;s19;s20;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;s36;s36;s37;s38;s41;s41;s42;s42;s43;s44;s37;s38;/rC:1.343,-3.9408,0;-2.75,3.1259,0;1.0009,-4.8865,0;-3.7405,3.2997,0;.6962,-3.1774,0;-2.4097,2.185,0;.012,-5.0688,0;-4.3907,2.5327,0;-1.9253,-2.7608,0;-3.3528,-.2962,0;-2.2662,-3.707,0;-4.3431,-.1211,0;-.2905,-3.3499,0;-3.0502,1.4149,0;-.6314,-4.296,0;-4.0406,1.59,0;-.9358,-2.5859,0;-2.7087,.475,0;-1.6175,-4.4781,0;-4.6892,.8253,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.9282,-2.0072,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8647,6.5126,0;7.7935,-2.5084,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9296,-1.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9552,-5.4194,0;-5.6737,1.0007,0;1.8351,-3.8523,0;-2.4283,3.5087,0;1.3241,-5.268,0;-3.9106,3.7699,0;.8665,-2.7073,0;-1.9172,2.0987,0;-.1581,-5.539,0;-4.8832,2.6191,0;-2.2474,-2.3784,0;-3.1813,-.7659,0;-2.7584,-3.7949,0;-4.6643,-.5043,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,5.5126,0;1.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;-.8647,6.0126,0;7.7928,-3.0084,0;-.4316,8.2626,0;.4344,8.2626,0;7.3629,-.7578,0;6.4969,-.7566,0;1.3004,6.7626,0;6.0608,-3.006,0;-1.2977,6.7626,0;8.2269,-2.259,0;
Duplicates	CHEMBL5191083_m2_s0_p7;CHEMBL5222337_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191083_m2_s0_p7.sdf