CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107179_s0_p7 (7637)

Formula C₂₇H₂₄N₇O

MW 462.53

InChIKey SNEGRDPOSPUTKW-ADICNHGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.05

logP 7.3872

PSA 130.12

MR 144.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.26625

PM7_Total_Energy_ev -5231.29714

PM7_Electronic_Energy_ev -45052.6514

PM7_Dipole_Debye 42.8772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -4.391

PM7_COSMO_Area_square_ang 478.95

PM7_COSMO_Volue_cubic_ang 539.57

PM7_Electron_Affinity_ev 4.391

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 5.034

PM7_Global_Hardness_ev 2.517

PM7_Global_Softness_ev 0.3972983710766786

PM7_Chemical_Potential_ev -6.908

PM7_Electronigativity_ev 6.908

PM7_Back_Donation_Energy_ev -0.62925

PM7_Electrophilicity_ev 9.47963130711164

OPENEYE_Name [[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]anilino]-amino-methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H23N7O/c28-26(29)31-18-11-15-20(16-12-18)33-27(35)32-19-13-9-17(10-14-19)30-25-21-5-1-3-7-23(21)34-24-8-4-2-6-22(24)25/h1-16H,(H,30,34)(H4,28,29,31)(H2,32,33,35)/p+1/fC27H24N7O/h30-33H,28-29H2/q+1

InChI_3D 1S/C27H24N7O/c28-26(29)31-18-11-15-20(16-12-18)33-27(35)32-19-13-9-17(10-14-19)30-25-21-5-1-3-7-23(21)34-24-8-4-2-6-22(24)25/h1-16,31H,28-29H2,(H,30,34)(H2,32,33,35)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,27,29,30,31,32,33,34,28,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;;d9;s10;d11;s12;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;s19d20;d26;s26;s21s25;s22s26;s23s27;s24s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s30;s31;s32;s33;s34;s29;/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;13.4385,2.7857,0;7.5801,4.1502,0;2.6038,-1.5046,0;13.4358,3.7857,0;14.3058,2.288,0;2.5965,2.2567,0;12.5738,2.2834,0;6.7128,4.6479,0;8.4448,4.6525,0;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;13.0021,4.0345,0;14.7382,2.5391,0;14.3072,1.788,0;2.1628,2.5055,0;12.5751,1.7834,0;6.7114,5.1479,0;8.4435,5.1525,0;13.8681,4.0368,0;

Duplicates CHEMBL107179_s0_p7;CHEMBL1202992_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.sdf

Formula	C₂₇H₂₄N₇O
MW	462.53
InChIKey	SNEGRDPOSPUTKW-ADICNHGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.05
logP	7.3872
PSA	130.12
MR	144.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.26625
PM7_Total_Energy_ev	-5231.29714
PM7_Electronic_Energy_ev	-45052.6514
PM7_Dipole_Debye	42.8772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-4.391
PM7_COSMO_Area_square_ang	478.95
PM7_COSMO_Volue_cubic_ang	539.57
PM7_Electron_Affinity_ev	4.391
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	5.034
PM7_Global_Hardness_ev	2.517
PM7_Global_Softness_ev	0.3972983710766786
PM7_Chemical_Potential_ev	-6.908
PM7_Electronigativity_ev	6.908
PM7_Back_Donation_Energy_ev	-0.62925
PM7_Electrophilicity_ev	9.47963130711164
OPENEYE_Name	[[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]anilino]-amino-methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H23N7O/c28-26(29)31-18-11-15-20(16-12-18)33-27(35)32-19-13-9-17(10-14-19)30-25-21-5-1-3-7-23(21)34-24-8-4-2-6-22(24)25/h1-16H,(H,30,34)(H4,28,29,31)(H2,32,33,35)/p+1/fC27H24N7O/h30-33H,28-29H2/q+1
InChI_3D	1S/C27H24N7O/c28-26(29)31-18-11-15-20(16-12-18)33-27(35)32-19-13-9-17(10-14-19)30-25-21-5-1-3-7-23(21)34-24-8-4-2-6-22(24)25/h1-16,31H,28-29H2,(H,30,34)(H2,32,33,35)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,27,29,30,31,32,33,34,28,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;;d9;s10;d11;s12;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;s19d20;d26;s26;s21s25;s22s26;s23s27;s24s27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s30;s30;s31;s32;s33;s34;s29;/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;13.4385,2.7857,0;7.5801,4.1502,0;2.6038,-1.5046,0;13.4358,3.7857,0;14.3058,2.288,0;2.5965,2.2567,0;12.5738,2.2834,0;6.7128,4.6479,0;8.4448,4.6525,0;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;13.0021,4.0345,0;14.7382,2.5391,0;14.3072,1.788,0;2.1628,2.5055,0;12.5751,1.7834,0;6.7114,5.1479,0;8.4435,5.1525,0;13.8681,4.0368,0;
Duplicates	CHEMBL107179_s0_p7;CHEMBL1202992_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107179_s0_p7.sdf