CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101124_p0 (1197)

Formula C₂₅H₂₈N₄

MW 384.52

InChIKey URGXHWNBJBVBEO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

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 4.03

logP 6.4615

PSA 76.96

MR 123.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.11659

PM7_Total_Energy_ev -4192.30968

PM7_Electronic_Energy_ev -36214.31881

PM7_Dipole_Debye 2.81507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 430.23

PM7_COSMO_Volue_cubic_ang 494.08

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 6.585

PM7_Global_Hardness_ev 3.2925

PM7_Global_Softness_ev 0.30372057706909644

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.823125

PM7_Electrophilicity_ev 3.6231344343204253

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

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

Canonical_SMILES NCC(CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN

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)/f/h28H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6322,5.2516,0;-3.6368,6.9863,0;-4.1345,6.1189,0;2.6038,-1.5046,0;-5.1299,4.3842,0;-3.1392,7.8536,0;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;-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;-2.6486,4.6899,0;-2.151,5.5572,0;-3.516,5.1876,0;-3.0183,6.0549,0;-5.0659,5.5004,0;-4.1985,5.0027,0;-4.0705,7.2351,0;-3.2032,6.7374,0;-4.5682,6.3678,0;-5.6299,4.3829,0;-4.8787,3.9519,0;-3.3903,8.286,0;-2.6392,7.855,0;3.0289,2.5078,0;

Duplicates CHEMBL101124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.sdf

Formula	C₂₅H₂₈N₄
MW	384.52
InChIKey	URGXHWNBJBVBEO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
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	4.03
logP	6.4615
PSA	76.96
MR	123.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.11659
PM7_Total_Energy_ev	-4192.30968
PM7_Electronic_Energy_ev	-36214.31881
PM7_Dipole_Debye	2.81507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	430.23
PM7_COSMO_Volue_cubic_ang	494.08
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	6.585
PM7_Global_Hardness_ev	3.2925
PM7_Global_Softness_ev	0.30372057706909644
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.823125
PM7_Electrophilicity_ev	3.6231344343204253
OPENEYE_Name	2-[3-[4-(acridin-9-ylamino)phenyl]propyl]propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC(CN)CN
Canonical_SMILES	NCC(CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)CN
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)/f/h28H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6322,5.2516,0;-3.6368,6.9863,0;-4.1345,6.1189,0;2.6038,-1.5046,0;-5.1299,4.3842,0;-3.1392,7.8536,0;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;-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;-2.6486,4.6899,0;-2.151,5.5572,0;-3.516,5.1876,0;-3.0183,6.0549,0;-5.0659,5.5004,0;-4.1985,5.0027,0;-4.0705,7.2351,0;-3.2032,6.7374,0;-4.5682,6.3678,0;-5.6299,4.3829,0;-4.8787,3.9519,0;-3.3903,8.286,0;-2.6392,7.855,0;3.0289,2.5078,0;
Duplicates	CHEMBL101124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101124_p0.sdf