CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102745_p0 (2866)

Formula C₂₆H₃₀N₄

MW 398.55

InChIKey GQNXBXGONADWJV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 6.5569

PSA 62.97

MR 128.11

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.70427

PM7_Total_Energy_ev -4342.06618

PM7_Electronic_Energy_ev -36853.47373

PM7_Dipole_Debye 2.85368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 461.99

PM7_COSMO_Volue_cubic_ang 513.07

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 3.6355853066180934

OPENEYE_Name ~{N}'-[5-[4-(acridin-9-ylamino)phenyl]pentyl]ethane-1,2-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCNCCN

Canonical_SMILES NCCNCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/f/h29H

InChI_3D 1S/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)

AuxInfo 1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,25,24,26,15,18,13,14,16,17,19,28,30,29,27/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;;s25;s16d17;s25;s18s19;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-2.3998,5.1236,0;-3.2672,5.6212,0;-4.1345,6.1189,0;-5.0019,6.6166,0;-5.8746,9.1143,0;-5.8719,8.1143,0;2.6038,-1.5046,0;-5.8773,10.1143,0;2.5965,2.2567,0;-5.8692,7.1143,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.2836,5.0595,0;-1.7813,4.1922,0;-2.151,5.5572,0;-2.6486,4.6899,0;-3.0183,6.0549,0;-3.516,5.1876,0;-3.8857,6.5526,0;-4.3834,5.6852,0;-4.753,7.0503,0;-5.2507,6.1829,0;-5.3746,9.1156,0;-6.3746,9.1129,0;-6.3719,8.113,0;-5.3719,8.1156,0;-5.4449,10.3654,0;-6.3109,10.3631,0;3.0289,2.5078,0;-6.3016,6.8631,0;

Duplicates CHEMBL102745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.sdf

Formula	C₂₆H₃₀N₄
MW	398.55
InChIKey	GQNXBXGONADWJV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	6.5569
PSA	62.97
MR	128.11
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.70427
PM7_Total_Energy_ev	-4342.06618
PM7_Electronic_Energy_ev	-36853.47373
PM7_Dipole_Debye	2.85368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	461.99
PM7_COSMO_Volue_cubic_ang	513.07
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	3.6355853066180934
OPENEYE_Name	~{N}'-[5-[4-(acridin-9-ylamino)phenyl]pentyl]ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCNCCN
Canonical_SMILES	NCCNCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/f/h29H
InChI_3D	1S/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)
AuxInfo	1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,25,24,26,15,18,13,14,16,17,19,28,30,29,27/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;;s25;s16d17;s25;s18s19;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-2.3998,5.1236,0;-3.2672,5.6212,0;-4.1345,6.1189,0;-5.0019,6.6166,0;-5.8746,9.1143,0;-5.8719,8.1143,0;2.6038,-1.5046,0;-5.8773,10.1143,0;2.5965,2.2567,0;-5.8692,7.1143,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.2836,5.0595,0;-1.7813,4.1922,0;-2.151,5.5572,0;-2.6486,4.6899,0;-3.0183,6.0549,0;-3.516,5.1876,0;-3.8857,6.5526,0;-4.3834,5.6852,0;-4.753,7.0503,0;-5.2507,6.1829,0;-5.3746,9.1156,0;-6.3746,9.1129,0;-6.3719,8.113,0;-5.3719,8.1156,0;-5.4449,10.3654,0;-6.3109,10.3631,0;3.0289,2.5078,0;-6.3016,6.8631,0;
Duplicates	CHEMBL102745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p0.sdf