CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107891_p0_t0 (8445)

Formula C₂₈H₂₅N₅O

MW 447.54

InChIKey UOOQMDHRVUKLLS-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 6.545

PSA 95.3

MR 138.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.42329

PM7_Total_Energy_ev -5002.29688

PM7_Electronic_Energy_ev -42964.0659

PM7_Dipole_Debye 5.81588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 476.47

PM7_COSMO_Volue_cubic_ang 534.85

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 2.603715709415159

OPENEYE_Name 1-[4-(10~{H}-acridin-9-ylideneamino)phenyl]-3-[4-(2-aminoethyl)phenyl]urea

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)CCN)c5ccccc5[nH]2

Canonical_SMILES NCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/f/h31-33H

InChI_3D 1S/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,27,28,19,20,23,24,17,18,21,22,25,26,31,29,32,33,30,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;s19;s27;s20d25;s21s22;s28;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s30;s31;s31;s32;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;4.9757,2.6355,0;4.1042,4.1358,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;2.5965,2.2567,0;2.6038,-1.5046,0;13.658,1.6612,0;8.4448,4.6525,0;6.7128,4.6479,0;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;11.4889,4.4049,0;10.1947,2.1495,0;4.9763,2.1355,0;3.6701,4.384,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;2.6033,-2.0046,0;13.6593,1.1612,0;14.0903,1.9124,0;8.4435,5.1525,0;6.7114,5.1479,0;

Duplicates CHEMBL107891_p0_t0;CHEMBL1204314_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.sdf

Formula	C₂₈H₂₅N₅O
MW	447.54
InChIKey	UOOQMDHRVUKLLS-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	6.545
PSA	95.3
MR	138.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.42329
PM7_Total_Energy_ev	-5002.29688
PM7_Electronic_Energy_ev	-42964.0659
PM7_Dipole_Debye	5.81588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	476.47
PM7_COSMO_Volue_cubic_ang	534.85
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	2.603715709415159
OPENEYE_Name	1-[4-(10~{H}-acridin-9-ylideneamino)phenyl]-3-[4-(2-aminoethyl)phenyl]urea
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)CCN)c5ccccc5[nH]2
Canonical_SMILES	NCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)/f/h31-33H
InChI_3D	1S/C28H25N5O/c29-18-17-19-9-11-21(12-10-19)31-28(34)32-22-15-13-20(14-16-22)30-27-23-5-1-3-7-25(23)33-26-8-4-2-6-24(26)27/h1-16H,17-18,29H2,(H,30,33)(H2,31,32,34)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,27,28,19,20,23,24,17,18,21,22,25,26,31,29,32,33,30,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;s19;s27;s20d25;s21s22;s28;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s30;s31;s31;s32;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;4.9757,2.6355,0;4.1042,4.1358,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;2.5965,2.2567,0;2.6038,-1.5046,0;13.658,1.6612,0;8.4448,4.6525,0;6.7128,4.6479,0;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;11.4889,4.4049,0;10.1947,2.1495,0;4.9763,2.1355,0;3.6701,4.384,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;2.6033,-2.0046,0;13.6593,1.1612,0;14.0903,1.9124,0;8.4435,5.1525,0;6.7114,5.1479,0;
Duplicates	CHEMBL107891_p0_t0;CHEMBL1204314_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107891_p0_t0.sdf