CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102309_p0 (2459)

Formula C₂₃H₂₄N₄

MW 356.47

InChIKey GZPBZXLMZZXOGT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 5.6813

PSA 76.96

MR 113.595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.58791

PM7_Total_Energy_ev -3892.34897

PM7_Electronic_Energy_ev -32693.91812

PM7_Dipole_Debye 5.90342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 387.91

PM7_COSMO_Volue_cubic_ang 449.16

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 6.598

PM7_Global_Hardness_ev 3.299

PM7_Global_Softness_ev 0.30312215822976657

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.82475

PM7_Electrophilicity_ev 3.6702396180660806

OPENEYE_Name 2-[[4-(acridin-9-ylamino)phenyl]methyl]propane-1,3-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC(CN)CN

Canonical_SMILES NCC(Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN

InChI 1/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/f/h26H

InChI_3D 1S/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,22,15,23,18,13,14,16,17,19,25,26,27,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;;s20s21s22;s16d17;s21;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.0752,6.0149,0;8.0798,4.2855,0;7.5775,5.1502,0;2.6038,-1.5046,0;6.5728,6.8796,0;8.5821,3.4208,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;6.6428,5.7637,0;7.5075,6.2661,0;8.5121,4.5367,0;7.6474,4.0344,0;8.0098,5.4014,0;6.0728,6.8783,0;6.8217,7.3133,0;9.0821,3.4222,0;8.3332,2.9872,0;2.1628,2.5055,0;

Duplicates CHEMBL102309_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.sdf

Formula	C₂₃H₂₄N₄
MW	356.47
InChIKey	GZPBZXLMZZXOGT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	5.6813
PSA	76.96
MR	113.595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.58791
PM7_Total_Energy_ev	-3892.34897
PM7_Electronic_Energy_ev	-32693.91812
PM7_Dipole_Debye	5.90342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	387.91
PM7_COSMO_Volue_cubic_ang	449.16
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	6.598
PM7_Global_Hardness_ev	3.299
PM7_Global_Softness_ev	0.30312215822976657
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.82475
PM7_Electrophilicity_ev	3.6702396180660806
OPENEYE_Name	2-[[4-(acridin-9-ylamino)phenyl]methyl]propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC(CN)CN
Canonical_SMILES	NCC(Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN
InChI	1/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,22,15,23,18,13,14,16,17,19,25,26,27,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;;s20s21s22;s16d17;s21;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.0752,6.0149,0;8.0798,4.2855,0;7.5775,5.1502,0;2.6038,-1.5046,0;6.5728,6.8796,0;8.5821,3.4208,0;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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;6.6428,5.7637,0;7.5075,6.2661,0;8.5121,4.5367,0;7.6474,4.0344,0;8.0098,5.4014,0;6.0728,6.8783,0;6.8217,7.3133,0;9.0821,3.4222,0;8.3332,2.9872,0;2.1628,2.5055,0;
Duplicates	CHEMBL102309_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p0.sdf