CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101124_p7 (1198)

Formula C₂₅H₃₀N₄

MW 386.54

InChIKey URGXHWNBJBVBEO-QOLZBPRJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.6273

PSA 80.2

MR 125.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 466.31255

PM7_Total_Energy_ev -4202.90008

PM7_Electronic_Energy_ev -36937.19986

PM7_Dipole_Debye 66.02048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.198

PM7_LUMO_Energy_ev -7.355

PM7_COSMO_Area_square_ang 436.07

PM7_COSMO_Volue_cubic_ang 498.43

PM7_Electron_Affinity_ev 7.355

PM7_Ionization_Energy_ev 11.198

PM7_Energy_Gap_ev 3.843

PM7_Global_Hardness_ev 1.9215

PM7_Global_Softness_ev 0.5204267499349466

PM7_Chemical_Potential_ev -9.2765

PM7_Electronigativity_ev 9.2765

PM7_Back_Donation_Energy_ev -0.480375

PM7_Electrophilicity_ev 22.392259237574812

OPENEYE_Name [5-[4-(acridin-9-ylamino)phenyl]-2-(azaniumylmethyl)pentyl]ammonium

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

Canonical_SMILES [NH3+]CC(CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]

InChI 1/C25H28N4/c26-16-19(17-27)7-5-6-18-12-14-20(15-13-18)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,19H,5-7,16-17,26-27H2,(H,28,29)/p+2/fC25H30N4/h26-28H/q+2

InChI_3D 1S/C25H28N4/c26-16-19(17-27)7-5-6-18-12-14-20(15-13-18)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,19H,5-7,16-17,26-27H2,(H,28,29)/p+2

AuxInfo 1/1/N:1,2,3,4,21,20,22,5,6,9,10,7,8,11,12,23,24,15,25,18,13,14,16,17,19,27,28,29,26/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;;;s22s23s24;s16d17;s23;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s28;s29;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8557,2.3956,0;4.9842,3.8958,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9865,1.8907,0;4.115,3.3909,0;1.7358,0,0;3.4735,.0022,0;5.8501,3.3956,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;2.6012,.5067,0;6.7148,3.8979,0;7.5795,4.4002,0;8.4442,4.9025,0;9.8112,4.5402,0;10.1735,5.9072,0;9.3088,5.4048,0;2.6038,-1.5046,0;10.3135,3.6755,0;11.0382,6.4095,0;2.5985,1.5067,0;-.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;6.2897,2.1474,0;4.9835,4.3958,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9893,1.3907,0;3.682,3.641,0;6.4636,4.3302,0;6.9659,3.4656,0;7.3283,4.8326,0;7.8306,3.9679,0;8.193,5.3349,0;8.6953,4.4702,0;10.2435,4.7913,0;9.3788,4.289,0;9.9224,6.3395,0;10.4247,5.4748,0;9.0577,5.8372,0;10.7458,3.9266,0;9.8811,3.4243,0;11.2894,5.9771,0;11.4706,6.6606,0;2.1648,1.7555,0;10.5646,3.2431,0;10.7871,6.8418,0;

Duplicates CHEMBL101124_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.sdf

Formula	C₂₅H₃₀N₄
MW	386.54
InChIKey	URGXHWNBJBVBEO-QOLZBPRJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.6273
PSA	80.2
MR	125.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	466.31255
PM7_Total_Energy_ev	-4202.90008
PM7_Electronic_Energy_ev	-36937.19986
PM7_Dipole_Debye	66.02048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.198
PM7_LUMO_Energy_ev	-7.355
PM7_COSMO_Area_square_ang	436.07
PM7_COSMO_Volue_cubic_ang	498.43
PM7_Electron_Affinity_ev	7.355
PM7_Ionization_Energy_ev	11.198
PM7_Energy_Gap_ev	3.843
PM7_Global_Hardness_ev	1.9215
PM7_Global_Softness_ev	0.5204267499349466
PM7_Chemical_Potential_ev	-9.2765
PM7_Electronigativity_ev	9.2765
PM7_Back_Donation_Energy_ev	-0.480375
PM7_Electrophilicity_ev	22.392259237574812
OPENEYE_Name	[5-[4-(acridin-9-ylamino)phenyl]-2-(azaniumylmethyl)pentyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC(C[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CC(CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]
InChI	1/C25H28N4/c26-16-19(17-27)7-5-6-18-12-14-20(15-13-18)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,19H,5-7,16-17,26-27H2,(H,28,29)/p+2/fC25H30N4/h26-28H/q+2
InChI_3D	1S/C25H28N4/c26-16-19(17-27)7-5-6-18-12-14-20(15-13-18)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,19H,5-7,16-17,26-27H2,(H,28,29)/p+2
AuxInfo	1/1/N:1,2,3,4,21,20,22,5,6,9,10,7,8,11,12,23,24,15,25,18,13,14,16,17,19,27,28,29,26/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;;;s22s23s24;s16d17;s23;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s28;s29;s27;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8557,2.3956,0;4.9842,3.8958,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9865,1.8907,0;4.115,3.3909,0;1.7358,0,0;3.4735,.0022,0;5.8501,3.3956,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;2.6012,.5067,0;6.7148,3.8979,0;7.5795,4.4002,0;8.4442,4.9025,0;9.8112,4.5402,0;10.1735,5.9072,0;9.3088,5.4048,0;2.6038,-1.5046,0;10.3135,3.6755,0;11.0382,6.4095,0;2.5985,1.5067,0;-.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;6.2897,2.1474,0;4.9835,4.3958,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9893,1.3907,0;3.682,3.641,0;6.4636,4.3302,0;6.9659,3.4656,0;7.3283,4.8326,0;7.8306,3.9679,0;8.193,5.3349,0;8.6953,4.4702,0;10.2435,4.7913,0;9.3788,4.289,0;9.9224,6.3395,0;10.4247,5.4748,0;9.0577,5.8372,0;10.7458,3.9266,0;9.8811,3.4243,0;11.2894,5.9771,0;11.4706,6.6606,0;2.1648,1.7555,0;10.5646,3.2431,0;10.7871,6.8418,0;
Duplicates	CHEMBL101124_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p7.sdf