CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107470_s0_p0 (7972)

Formula C₂₉H₂₉N₁₀O

MW 533.61

InChIKey CDDUKDJZVHXINW-MGELJQCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 1

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.47

logP 6.7809

PSA 180.84

MR 164.518

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.58705

PM7_Total_Energy_ev -6102.34925

PM7_Electronic_Energy_ev -55770.76898

PM7_Dipole_Debye 34.35279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev -5.226

PM7_COSMO_Area_square_ang 547.08

PM7_COSMO_Volue_cubic_ang 620.64

PM7_Electron_Affinity_ev 5.226

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 4.732

PM7_Global_Hardness_ev 2.366

PM7_Global_Softness_ev 0.42265426880811496

PM7_Chemical_Potential_ev -7.592

PM7_Electronigativity_ev 7.592

PM7_Back_Donation_Energy_ev -0.5915

PM7_Electrophilicity_ev 12.180571428571428

OPENEYE_Name 1-[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]-3-[4-[(~{N}-carbamimidoylcarbamimidoyl)amino]phenyl]urea

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=N)NC(=N)N

Canonical_SMILES NC(=N)NC(=N)Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C

InChI 1/C29H28N10O/c1-39-24-5-3-2-4-22(24)26(23-15-6-17(30)16-25(23)39)34-18-7-11-20(12-8-18)36-29(40)37-21-13-9-19(10-14-21)35-28(33)38-27(31)32/h2-16H,1H3,(H10,30,31,32,33,34,35,36,37,38,40)/p+1/fC29H29N10O/h31,33-38H,30,32H2/q+1

InChI_3D 1S/C29H28N10O/c1-39-24-5-3-2-4-22(24)26(23-15-6-17(30)16-25(23)39)34-18-7-11-20(12-8-18)36-29(40)37-21-13-9-19(10-14-21)35-28(33)38-27(31)32/h2-16H,1H3,(H10,30,31,32,33,34,35,36,37,38,40)/p+1

AuxInfo 1/6/N:29,1,2,3,5,6,7,8,9,10,11,12,13,14,4,15,24,20,21,22,23,16,17,18,19,25,26,27,28,33,30,34,31,35,36,37,38,39,32,40/E:(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:(7,8)(9,10)(11,12)(13,14)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;d7;s8;d9;s10;;d3;s4;d5s16;s15s17;s7d8;s9d10;s11d12;s13d14;s6d15;s16d17;;;;;w26;w27;s18d19s29;s24;s26;s20s25;s21s27;s22s28;s23s28;s26s27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s31;s33;s33;s34;s34;s35;s36;s37;s38;s39;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;10.1927,2.6495,0;11.0561,4.1543,0;4.9733,4.6407,0;5.8448,3.1404,0;9.3208,3.1497,0;10.1843,4.6546,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;11.0559,3.1543,0;5.8481,4.1456,0;9.3122,4.1548,0;5.2158,-1.0053,0;2.6012,.5067,0;15.1705,2.7903,0;13.4385,2.7857,0;7.5801,4.1502,0;2.6029,-2.5046,0;15.1679,3.7903,0;13.4358,3.7857,0;2.6038,-1.5046,0;6.0813,-1.5062,0;16.0379,2.2926,0;2.5965,2.2567,0;12.5738,2.2834,0;6.7128,4.6479,0;8.4448,4.6525,0;14.3058,2.288,0;7.5828,3.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;10.1947,2.1495,0;11.4889,4.4049,0;4.9705,5.1407,0;6.2778,2.8903,0;8.8892,2.8973,0;10.1844,5.1546,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;14.7342,4.0391,0;13.0021,4.0345,0;6.0808,-2.0062,0;6.5146,-1.2566,0;16.4702,2.5438,0;16.0392,1.7926,0;2.1628,2.5055,0;12.5751,1.7834,0;6.7114,5.1479,0;8.4435,5.1525,0;14.3072,1.788,0;

Duplicates CHEMBL107470_s0_p0;CHEMBL3230827_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.sdf

Formula	C₂₉H₂₉N₁₀O
MW	533.61
InChIKey	CDDUKDJZVHXINW-MGELJQCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	1
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.47
logP	6.7809
PSA	180.84
MR	164.518
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.58705
PM7_Total_Energy_ev	-6102.34925
PM7_Electronic_Energy_ev	-55770.76898
PM7_Dipole_Debye	34.35279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	-5.226
PM7_COSMO_Area_square_ang	547.08
PM7_COSMO_Volue_cubic_ang	620.64
PM7_Electron_Affinity_ev	5.226
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	4.732
PM7_Global_Hardness_ev	2.366
PM7_Global_Softness_ev	0.42265426880811496
PM7_Chemical_Potential_ev	-7.592
PM7_Electronigativity_ev	7.592
PM7_Back_Donation_Energy_ev	-0.5915
PM7_Electrophilicity_ev	12.180571428571428
OPENEYE_Name	1-[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]-3-[4-[(~{N}-carbamimidoylcarbamimidoyl)amino]phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=N)NC(=N)N
Canonical_SMILES	NC(=N)NC(=N)Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C
InChI	1/C29H28N10O/c1-39-24-5-3-2-4-22(24)26(23-15-6-17(30)16-25(23)39)34-18-7-11-20(12-8-18)36-29(40)37-21-13-9-19(10-14-21)35-28(33)38-27(31)32/h2-16H,1H3,(H10,30,31,32,33,34,35,36,37,38,40)/p+1/fC29H29N10O/h31,33-38H,30,32H2/q+1
InChI_3D	1S/C29H28N10O/c1-39-24-5-3-2-4-22(24)26(23-15-6-17(30)16-25(23)39)34-18-7-11-20(12-8-18)36-29(40)37-21-13-9-19(10-14-21)35-28(33)38-27(31)32/h2-16H,1H3,(H10,30,31,32,33,34,35,36,37,38,40)/p+1
AuxInfo	1/6/N:29,1,2,3,5,6,7,8,9,10,11,12,13,14,4,15,24,20,21,22,23,16,17,18,19,25,26,27,28,33,30,34,31,35,36,37,38,39,32,40/E:(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:(7,8)(9,10)(11,12)(13,14)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;d7;s8;d9;s10;;d3;s4;d5s16;s15s17;s7d8;s9d10;s11d12;s13d14;s6d15;s16d17;;;;;w26;w27;s18d19s29;s24;s26;s20s25;s21s27;s22s28;s23s28;s26s27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s31;s33;s33;s34;s34;s35;s36;s37;s38;s39;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;10.1927,2.6495,0;11.0561,4.1543,0;4.9733,4.6407,0;5.8448,3.1404,0;9.3208,3.1497,0;10.1843,4.6546,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;11.0559,3.1543,0;5.8481,4.1456,0;9.3122,4.1548,0;5.2158,-1.0053,0;2.6012,.5067,0;15.1705,2.7903,0;13.4385,2.7857,0;7.5801,4.1502,0;2.6029,-2.5046,0;15.1679,3.7903,0;13.4358,3.7857,0;2.6038,-1.5046,0;6.0813,-1.5062,0;16.0379,2.2926,0;2.5965,2.2567,0;12.5738,2.2834,0;6.7128,4.6479,0;8.4448,4.6525,0;14.3058,2.288,0;7.5828,3.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;10.1947,2.1495,0;11.4889,4.4049,0;4.9705,5.1407,0;6.2778,2.8903,0;8.8892,2.8973,0;10.1844,5.1546,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;14.7342,4.0391,0;13.0021,4.0345,0;6.0808,-2.0062,0;6.5146,-1.2566,0;16.4702,2.5438,0;16.0392,1.7926,0;2.1628,2.5055,0;12.5751,1.7834,0;6.7114,5.1479,0;8.4435,5.1525,0;14.3072,1.788,0;
Duplicates	CHEMBL107470_s0_p0;CHEMBL3230827_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107470_s0_p0.sdf