CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105985_p0_t1 (6262)

Formula C₃₁H₃₂N₅O

MW 490.63

InChIKey IPESFPFRHAKJCI-GUUNXOORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.9493

PSA 93.69

MR 155.673

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.65413

PM7_Total_Energy_ev -5458.35492

PM7_Electronic_Energy_ev -49003.85765

PM7_Dipole_Debye 57.28911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 538.17

PM7_COSMO_Volue_cubic_ang 603.6

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 5.157

PM7_Global_Hardness_ev 2.5785

PM7_Global_Softness_ev 0.38782237735117314

PM7_Chemical_Potential_ev -6.5835

PM7_Electronigativity_ev 6.5835

PM7_Back_Donation_Energy_ev -0.644625

PM7_Electrophilicity_ev 8.404590314136126

OPENEYE_Name 5-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]pentylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/p+1/fC31H32N5O/h32-35H/q+1

InChI_3D 1S/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/p+1

AuxInfo 1/1/N:29,28,1,2,3,4,30,27,5,6,9,10,7,8,11,12,13,14,15,16,31,19,22,23,24,17,18,20,21,25,26,36,33,34,35,32,37/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s28;s29;s30;s20d21;s22s25;s23s26;s24s26;s31;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s36;s36;s36;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-5.8731,4.1091,0;-5.0016,2.6089,0;.8679,-1.5033,0;4.3422,-1.5068,0;-5.0039,4.614,0;-4.1324,3.1138,0;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;1.7358,0,0;3.4735,.0022,0;-5.8675,3.1091,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-4.1292,4.1189,0;-.6651,4.1282,0;2.6012,.5067,0;-2.3971,4.1236,0;-6.7322,2.6068,0;-7.5969,2.1045,0;-8.4616,1.6021,0;-9.3263,1.0998,0;-10.191,.5975,0;2.6038,-1.5046,0;2.5965,2.2567,0;-3.2645,4.6212,0;-1.5324,4.6259,0;-11.0557,.0952,0;-2.3945,3.1236,0;-.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;-6.3072,4.3573,0;-5.001,2.1089,0;.8677,-2.0033,0;4.3417,-2.0068,0;-5.0067,5.114,0;-3.6995,2.8637,0;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;-6.4811,2.1744,0;-6.9834,3.0391,0;-7.3458,1.6721,0;-7.8481,2.5368,0;-8.2104,1.1698,0;-8.7128,2.0345,0;-9.0751,.6675,0;-9.5774,1.5322,0;-9.9398,.1652,0;-10.4421,1.0299,0;3.0289,2.5078,0;-3.2658,5.1212,0;-1.5338,5.1259,0;-10.8045,-.3371,0;-11.3068,.5276,0;-11.488,-.1559,0;

Duplicates CHEMBL105985_p0_t1;CHEMBL105985_p7_t1;CHEMBL1204333_m2_p0_t1;CHEMBL1204333_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.sdf

Formula	C₃₁H₃₂N₅O
MW	490.63
InChIKey	IPESFPFRHAKJCI-GUUNXOORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.9493
PSA	93.69
MR	155.673
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.65413
PM7_Total_Energy_ev	-5458.35492
PM7_Electronic_Energy_ev	-49003.85765
PM7_Dipole_Debye	57.28911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	538.17
PM7_COSMO_Volue_cubic_ang	603.6
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	5.157
PM7_Global_Hardness_ev	2.5785
PM7_Global_Softness_ev	0.38782237735117314
PM7_Chemical_Potential_ev	-6.5835
PM7_Electronigativity_ev	6.5835
PM7_Back_Donation_Energy_ev	-0.644625
PM7_Electrophilicity_ev	8.404590314136126
OPENEYE_Name	5-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]pentylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/p+1/fC31H32N5O/h32-35H/q+1
InChI_3D	1S/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/p+1
AuxInfo	1/1/N:29,28,1,2,3,4,30,27,5,6,9,10,7,8,11,12,13,14,15,16,31,19,22,23,24,17,18,20,21,25,26,36,33,34,35,32,37/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s28;s29;s30;s20d21;s22s25;s23s26;s24s26;s31;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s36;s36;s36;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-5.8731,4.1091,0;-5.0016,2.6089,0;.8679,-1.5033,0;4.3422,-1.5068,0;-5.0039,4.614,0;-4.1324,3.1138,0;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;1.7358,0,0;3.4735,.0022,0;-5.8675,3.1091,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-4.1292,4.1189,0;-.6651,4.1282,0;2.6012,.5067,0;-2.3971,4.1236,0;-6.7322,2.6068,0;-7.5969,2.1045,0;-8.4616,1.6021,0;-9.3263,1.0998,0;-10.191,.5975,0;2.6038,-1.5046,0;2.5965,2.2567,0;-3.2645,4.6212,0;-1.5324,4.6259,0;-11.0557,.0952,0;-2.3945,3.1236,0;-.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;-6.3072,4.3573,0;-5.001,2.1089,0;.8677,-2.0033,0;4.3417,-2.0068,0;-5.0067,5.114,0;-3.6995,2.8637,0;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;-6.4811,2.1744,0;-6.9834,3.0391,0;-7.3458,1.6721,0;-7.8481,2.5368,0;-8.2104,1.1698,0;-8.7128,2.0345,0;-9.0751,.6675,0;-9.5774,1.5322,0;-9.9398,.1652,0;-10.4421,1.0299,0;3.0289,2.5078,0;-3.2658,5.1212,0;-1.5338,5.1259,0;-10.8045,-.3371,0;-11.3068,.5276,0;-11.488,-.1559,0;
Duplicates	CHEMBL105985_p0_t1;CHEMBL105985_p7_t1;CHEMBL1204333_m2_p0_t1;CHEMBL1204333_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t1.sdf