CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188356_m2_s0_p0 (2530331)

Formula C₃₀H₄₀Br₂N₈O₃

MW 720.51

InChIKey ZLKGWYXIAASLHM-CSHPIXPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.88

logP 6.0755

PSA 181.49

MR 183.493

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.49637

PM7_Total_Energy_ev -7045.41112

PM7_Electronic_Energy_ev -80170.64288

PM7_Dipole_Debye 7.45829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 561.18

PM7_COSMO_Volue_cubic_ang 775.56

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.910960545859636

OPENEYE_Name 1-[3-[5-[(4-~{tert}-butylphenyl)methyl]-5-[(3,5-dibromophenyl)methyl]-3-(3-guanidinopropyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]propyl]guanidine

SMILES c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br)C(C)(C)C

Canonical_SMILES NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br

InChI 1/C30H40Br2N8O3/c1-29(2,3)21-8-6-19(7-9-21)17-30(18-20-14-22(31)16-23(32)15-20)24(41)39(12-4-10-37-26(33)34)28(43)40(25(30)42)13-5-11-38-27(35)36/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-38H,34,36H2

InChI_3D 1S/C30H40Br2N8O3/c1-29(2,3)21-8-6-19(7-9-21)17-30(18-20-14-22(31)16-23(32)15-20)24(41)39(12-4-10-37-26(33)34)28(43)40(25(30)42)13-5-11-38-27(35)36/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H4,33,34,37)(H4,35,36,38)

AuxInfo 1/1/N:19,20,21,24,25,1,2,3,4,28,29,26,27,5,6,7,22,23,8,10,9,11,12,13,14,16,17,15,30,18,42,43,31,35,32,36,37,38,33,34,39,40,41/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(31,32)(33,35)(34,36)(37,38)(39,40)(41,42)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;;;;s8s18;s10s18;;;s24;s25;s24;s25;s9s19s20s21;w16;w17;s13s15s26;s14s15s27;s16;s17;s16s28;s17s29;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s35;s35;s36;s36;s37;s38;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,6.0126,0;6.0628,-1.506,0;;-1.0199,-5.7569,0;-2.3005,-6.357,0;-2.9005,-5.0763,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-1.9602,-5.4166,0;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;-.8497,-5.2868,0;-1.19,-6.2271,0;-.5497,-5.9271,0;-1.8303,-6.5271,0;-2.7706,-6.1868,0;-2.4706,-6.8271,0;-3.0707,-5.5465,0;-2.7304,-4.6062,0;-3.3707,-4.9062,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;

Duplicates CHEMBL5188356_m2_s0_p0;CHEMBL5221911_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.sdf

Formula	C₃₀H₄₀Br₂N₈O₃
MW	720.51
InChIKey	ZLKGWYXIAASLHM-CSHPIXPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.88
logP	6.0755
PSA	181.49
MR	183.493
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.49637
PM7_Total_Energy_ev	-7045.41112
PM7_Electronic_Energy_ev	-80170.64288
PM7_Dipole_Debye	7.45829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	561.18
PM7_COSMO_Volue_cubic_ang	775.56
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.910960545859636
OPENEYE_Name	1-[3-[5-[(4-~{tert}-butylphenyl)methyl]-5-[(3,5-dibromophenyl)methyl]-3-(3-guanidinopropyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]propyl]guanidine
SMILES	c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br)C(C)(C)C
Canonical_SMILES	NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br
InChI	1/C30H40Br2N8O3/c1-29(2,3)21-8-6-19(7-9-21)17-30(18-20-14-22(31)16-23(32)15-20)24(41)39(12-4-10-37-26(33)34)28(43)40(25(30)42)13-5-11-38-27(35)36/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-38H,34,36H2
InChI_3D	1S/C30H40Br2N8O3/c1-29(2,3)21-8-6-19(7-9-21)17-30(18-20-14-22(31)16-23(32)15-20)24(41)39(12-4-10-37-26(33)34)28(43)40(25(30)42)13-5-11-38-27(35)36/h6-9,14-16H,4-5,10-13,17-18H2,1-3H3,(H4,33,34,37)(H4,35,36,38)
AuxInfo	1/1/N:19,20,21,24,25,1,2,3,4,28,29,26,27,5,6,7,22,23,8,10,9,11,12,13,14,16,17,15,30,18,42,43,31,35,32,36,37,38,33,34,39,40,41/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(26,27)(31,32)(33,35)(34,36)(37,38)(39,40)(41,42)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;;;;s8s18;s10s18;;;s24;s25;s24;s25;s9s19s20s21;w16;w17;s13s15s26;s14s15s27;s16;s17;s16s28;s17s29;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s35;s35;s36;s36;s37;s38;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,6.0126,0;6.0628,-1.506,0;;-1.0199,-5.7569,0;-2.3005,-6.357,0;-2.9005,-5.0763,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-1.9602,-5.4166,0;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;-.8497,-5.2868,0;-1.19,-6.2271,0;-.5497,-5.9271,0;-1.8303,-6.5271,0;-2.7706,-6.1868,0;-2.4706,-6.8271,0;-3.0707,-5.5465,0;-2.7304,-4.6062,0;-3.3707,-4.9062,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;
Duplicates	CHEMBL5188356_m2_s0_p0;CHEMBL5221911_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188356_m2_s0_p0.sdf