CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107257_p7 (7733)

Formula C₂₁H₂₀N₃

MW 314.41

InChIKey NOYBATCSJVAFRM-IVBBUDMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.989

PSA 52.56

MR 102.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.89646

PM7_Total_Energy_ev -3399.91948

PM7_Electronic_Energy_ev -26913.94754

PM7_Dipole_Debye 31.15902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 348.23

PM7_COSMO_Volue_cubic_ang 389.97

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 6.338

PM7_Global_Hardness_ev 3.169

PM7_Global_Softness_ev 0.3155569580309246

PM7_Chemical_Potential_ev -6.986

PM7_Electronigativity_ev 6.986

PM7_Back_Donation_Energy_ev -0.79225

PM7_Electrophilicity_ev 7.700251814452509

OPENEYE_Name 2-[4-(acridin-9-ylamino)phenyl]ethylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H19N3/c22-14-13-15-9-11-16(12-10-15)23-21-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)21/h1-12H,13-14,22H2,(H,23,24)/p+1/fC21H20N3/h22-23H/q+1

InChI_3D 1S/C21H19N3/c22-14-13-15-9-11-16(12-10-15)23-21-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)21/h1-12H,13-14,22H2,(H,23,24)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s16d17;s21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;2.6038,-1.5046,0;7.7936,5.2758,0;2.5965,2.2567,0;-.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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;6.3154,3.8388,0;5.8131,4.7035,0;7.1801,4.3411,0;6.6778,5.2058,0;8.0448,4.8434,0;7.5425,5.7081,0;2.1628,2.5055,0;8.226,5.5269,0;

Duplicates CHEMBL107257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.sdf

Formula	C₂₁H₂₀N₃
MW	314.41
InChIKey	NOYBATCSJVAFRM-IVBBUDMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.989
PSA	52.56
MR	102.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.89646
PM7_Total_Energy_ev	-3399.91948
PM7_Electronic_Energy_ev	-26913.94754
PM7_Dipole_Debye	31.15902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	348.23
PM7_COSMO_Volue_cubic_ang	389.97
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	6.338
PM7_Global_Hardness_ev	3.169
PM7_Global_Softness_ev	0.3155569580309246
PM7_Chemical_Potential_ev	-6.986
PM7_Electronigativity_ev	6.986
PM7_Back_Donation_Energy_ev	-0.79225
PM7_Electrophilicity_ev	7.700251814452509
OPENEYE_Name	2-[4-(acridin-9-ylamino)phenyl]ethylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H19N3/c22-14-13-15-9-11-16(12-10-15)23-21-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)21/h1-12H,13-14,22H2,(H,23,24)/p+1/fC21H20N3/h22-23H/q+1
InChI_3D	1S/C21H19N3/c22-14-13-15-9-11-16(12-10-15)23-21-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)21/h1-12H,13-14,22H2,(H,23,24)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s16d17;s21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;2.6038,-1.5046,0;7.7936,5.2758,0;2.5965,2.2567,0;-.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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;6.3154,3.8388,0;5.8131,4.7035,0;7.1801,4.3411,0;6.6778,5.2058,0;8.0448,4.8434,0;7.5425,5.7081,0;2.1628,2.5055,0;8.226,5.5269,0;
Duplicates	CHEMBL107257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107257_p7.sdf