CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108566_p0_t0 (9177)

Formula C₂₅H₂₆N₄O₂

MW 414.51

InChIKey OPLLWEDDJOEFCK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 6.6382

PSA 103.83

MR 126.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.88021

PM7_Total_Energy_ev -4753.8125

PM7_Electronic_Energy_ev -39605.4836

PM7_Dipole_Debye 7.26088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 450.04

PM7_COSMO_Volue_cubic_ang 506.57

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.7442482537021515

OPENEYE_Name 6-[4-[(~{E})-(3-nitro-10~{H}-acridin-9-ylidene)amino]phenyl]hexan-1-amine

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3)CCCCCCN)c4ccc(cc4[nH]2)[N+](=O)[O-]

Canonical_SMILES NCCCCCCc1ccc(cc1)/N=c/1c2ccccc2[nH]c2c1ccc(c2)[N](=O)O

InChI 1/C25H26N4O2/c26-16-6-2-1-3-7-18-10-12-19(13-11-18)27-25-21-8-4-5-9-23(21)28-24-17-20(29(30)31)14-15-22(24)25/h4-5,8-15,17H,1-3,6-7,16,26H2,(H,27,28)/f/h28H

InChI_3D 1S/C25H27N4O2/c26-16-6-2-1-3-7-18-10-12-19(13-11-18)27-25-21-8-4-5-9-23(21)28-24-17-20(29(30)31)14-15-22(24)25/h4-5,8-15,17H,1-3,6-7,16,26H2,(H,27,28)(H,30,31)

AuxInfo 1/1/N:22,23,21,1,2,24,20,3,9,5,6,7,8,10,4,25,11,14,15,18,12,13,16,17,19,28,26,27,29,30,31/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;s14;s20;s21;s22;s23;s24;s15w19;s16s17;s25;s18;s29;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.5965,2.2567,0;2.6038,-1.5046,0;11.9009,7.6618,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.2874,6.7271,0;10.7851,7.5918,0;2.6033,-2.0046,0;12.3346,7.4129,0;11.8996,8.1618,0;

Duplicates CHEMBL108566_p0_t0;CHEMBL1204320_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.sdf

Formula	C₂₅H₂₆N₄O₂
MW	414.51
InChIKey	OPLLWEDDJOEFCK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	6.6382
PSA	103.83
MR	126.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.88021
PM7_Total_Energy_ev	-4753.8125
PM7_Electronic_Energy_ev	-39605.4836
PM7_Dipole_Debye	7.26088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	450.04
PM7_COSMO_Volue_cubic_ang	506.57
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.7442482537021515
OPENEYE_Name	6-[4-[(~{E})-(3-nitro-10~{H}-acridin-9-ylidene)amino]phenyl]hexan-1-amine
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3)CCCCCCN)c4ccc(cc4[nH]2)[N+](=O)[O-]
Canonical_SMILES	NCCCCCCc1ccc(cc1)/N=c/1c2ccccc2[nH]c2c1ccc(c2)[N](=O)O
InChI	1/C25H26N4O2/c26-16-6-2-1-3-7-18-10-12-19(13-11-18)27-25-21-8-4-5-9-23(21)28-24-17-20(29(30)31)14-15-22(24)25/h4-5,8-15,17H,1-3,6-7,16,26H2,(H,27,28)/f/h28H
InChI_3D	1S/C25H27N4O2/c26-16-6-2-1-3-7-18-10-12-19(13-11-18)27-25-21-8-4-5-9-23(21)28-24-17-20(29(30)31)14-15-22(24)25/h4-5,8-15,17H,1-3,6-7,16,26H2,(H,27,28)(H,30,31)
AuxInfo	1/1/N:22,23,21,1,2,24,20,3,9,5,6,7,8,10,4,25,11,14,15,18,12,13,16,17,19,28,26,27,29,30,31/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s4;s5d6;s7d8;d9s12;s11d13;s10d11;s12s13;s14;s20;s21;s22;s23;s24;s15w19;s16s17;s25;s18;s29;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;.8679,-1.5033,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.5965,2.2567,0;2.6038,-1.5046,0;11.9009,7.6618,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;.8677,-2.0033,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.2874,6.7271,0;10.7851,7.5918,0;2.6033,-2.0046,0;12.3346,7.4129,0;11.8996,8.1618,0;
Duplicates	CHEMBL108566_p0_t0;CHEMBL1204320_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108566_p0_t0.sdf