CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106094_s0_p0 (6393)

Formula C₂₈H₂₅N₉O

MW 503.57

InChIKey GEKRENHXBVQPIH-YGWYDXMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.77

logP 7.188

PSA 163.83

MR 154.317

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.85837

PM7_Total_Energy_ev -5744.89285

PM7_Electronic_Energy_ev -50212.26101

PM7_Dipole_Debye 4.38485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 517.52

PM7_COSMO_Volue_cubic_ang 582.7

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 3.729850200555384

OPENEYE_Name 1-[4-(acridin-9-ylamino)phenyl]-3-[4-[(~{N}-carbamimidoylcarbamimidoyl)amino]phenyl]urea

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=N)NC(=N)N

Canonical_SMILES NC(=N)NC(=N)Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H25N9O/c29-26(30)37-27(31)33-18-11-15-20(16-12-18)35-28(38)34-19-13-9-17(10-14-19)32-25-21-5-1-3-7-23(21)36-24-8-4-2-6-22(24)25/h1-16H,(H,32,36)(H2,34,35,38)(H6,29,30,31,33,37)/f/h29,31-35,37H,30H2

InChI_3D 1S/C28H25N9O/c29-26(30)37-27(31)33-18-11-15-20(16-12-18)35-28(38)34-19-13-9-17(10-14-19)32-25-21-5-1-3-7-23(21)36-24-8-4-2-6-22(24)25/h1-16H,(H,32,36)(H2,34,35,38)(H6,29,30,31,33,37)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,27,28,30,32,31,33,34,35,36,29,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(29,30)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;;d9;s10;d11;s12;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;;s19d20;w26;w27;s26;s21s25;s22s27;s23s28;s24s28;s26s27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s31;s32;s32;s33;s34;s35;s36;s37;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;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;2.6012,.5067,0;15.1705,2.7903,0;13.4385,2.7857,0;7.5801,4.1502,0;2.6038,-1.5046,0;15.1679,3.7903,0;13.4358,3.7857,0;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;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;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;14.7342,4.0391,0;13.0021,4.0345,0;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 CHEMBL106094_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.sdf

Formula	C₂₈H₂₅N₉O
MW	503.57
InChIKey	GEKRENHXBVQPIH-YGWYDXMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.77
logP	7.188
PSA	163.83
MR	154.317
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.85837
PM7_Total_Energy_ev	-5744.89285
PM7_Electronic_Energy_ev	-50212.26101
PM7_Dipole_Debye	4.38485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	517.52
PM7_COSMO_Volue_cubic_ang	582.7
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	3.729850200555384
OPENEYE_Name	1-[4-(acridin-9-ylamino)phenyl]-3-[4-[(~{N}-carbamimidoylcarbamimidoyl)amino]phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=N)NC(=N)N
Canonical_SMILES	NC(=N)NC(=N)Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H25N9O/c29-26(30)37-27(31)33-18-11-15-20(16-12-18)35-28(38)34-19-13-9-17(10-14-19)32-25-21-5-1-3-7-23(21)36-24-8-4-2-6-22(24)25/h1-16H,(H,32,36)(H2,34,35,38)(H6,29,30,31,33,37)/f/h29,31-35,37H,30H2
InChI_3D	1S/C28H25N9O/c29-26(30)37-27(31)33-18-11-15-20(16-12-18)35-28(38)34-19-13-9-17(10-14-19)32-25-21-5-1-3-7-23(21)36-24-8-4-2-6-22(24)25/h1-16H,(H,32,36)(H2,34,35,38)(H6,29,30,31,33,37)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,27,28,30,32,31,33,34,35,36,29,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(29,30)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;;d9;s10;d11;s12;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;;s19d20;w26;w27;s26;s21s25;s22s27;s23s28;s24s28;s26s27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s31;s32;s32;s33;s34;s35;s36;s37;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;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;2.6012,.5067,0;15.1705,2.7903,0;13.4385,2.7857,0;7.5801,4.1502,0;2.6038,-1.5046,0;15.1679,3.7903,0;13.4358,3.7857,0;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;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;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;14.7342,4.0391,0;13.0021,4.0345,0;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	CHEMBL106094_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106094_s0_p0.sdf