CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111493_s0_p7_t0 (12525)

Formula C₂₂H₂₈N₅

MW 362.5

InChIKey SHHUUZDGUZDPTA-QHUFVEIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.7742

PSA 78.76

MR 111.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.36549

PM7_Total_Energy_ev -4004.45895

PM7_Electronic_Energy_ev -36833.35104

PM7_Dipole_Debye 14.02867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.49

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 371.36

PM7_COSMO_Volue_cubic_ang 478.16

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.49

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.575

PM7_Electronigativity_ev 7.575

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 7.328304597701149

OPENEYE_Name [(3,3-diphenylpropylamino)-[3-(1~{H}-imidazol-5-yl)propylamino]methylene]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CCNC(=[NH2+])NCCCc3cnc[nH]3

Canonical_SMILES [NH2]=C(NCCCc1cnc[nH]1)NCCC(c1ccccc1)c1ccccc1

InChI 1/C22H27N5/c23-22(25-14-7-12-20-16-24-17-27-20)26-15-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21H,7,12-15H2,(H,24,27)(H3,23,25,26)/p+1/fC22H28N5/h25-27H,23H2/q+1

InChI_3D 1S/C22H28N5/c23-22(25-14-7-12-20-16-24-17-27-20)26-15-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21,25-26H,7,12-15,23H2,(H,24,27)

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,9,10,17,19,20,21,13,15,11,12,14,22,16,24,25,26,27,23/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s14;s17;;s18;s19;s11s12s19;s14s15;d16;s13d15;s16s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s26;s27;s24;s15;s23;/rC:-2.2176,7.1907,0;-9.5735,5.6242,0;-2.5235,6.2386,0;-2.8849,7.9355,0;-9.2676,6.5763,0;-8.9062,4.8793,0;-3.5067,6.0292,0;-3.868,7.7261,0;-8.2844,6.7856,0;-7.923,5.0887,0;-4.1839,6.7719,0;-7.6072,6.0429,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-5.6872,5.4294,0;-3.16,1.8779,0;-5.479,4.4513,0;-5.8955,6.4074,0;.5007,1.5426,0;-3.5766,3.834,0;1.0014,0,0;-4.1112,2.1865,0;-5.2707,3.4732,0;-1.7286,7.2948,0;-10.0625,5.52,0;-2.1883,5.8676,0;-2.7299,8.4109,0;-9.6028,6.9472,0;-9.0612,4.404,0;-3.6596,5.5532,0;-4.2016,8.0986,0;-8.1315,7.2617,0;-7.5894,4.7163,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.1763,5.3252,0;-5.1982,5.5335,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.9899,4.5554,0;-5.968,4.3471,0;-5.9997,6.8965,0;-3.6807,4.323,0;-4.4826,1.8518,0;-5.6421,3.1385,0;-3.101,3.6797,0;1.7888,1.1058,0;.4999,2.0426,0;

Duplicates CHEMBL111493_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.sdf

Formula	C₂₂H₂₈N₅
MW	362.5
InChIKey	SHHUUZDGUZDPTA-QHUFVEIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.7742
PSA	78.76
MR	111.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.36549
PM7_Total_Energy_ev	-4004.45895
PM7_Electronic_Energy_ev	-36833.35104
PM7_Dipole_Debye	14.02867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.49
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	371.36
PM7_COSMO_Volue_cubic_ang	478.16
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.49
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.575
PM7_Electronigativity_ev	7.575
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	7.328304597701149
OPENEYE_Name	[(3,3-diphenylpropylamino)-[3-(1~{H}-imidazol-5-yl)propylamino]methylene]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CCNC(=[NH2+])NCCCc3cnc[nH]3
Canonical_SMILES	[NH2]=C(NCCCc1cnc[nH]1)NCCC(c1ccccc1)c1ccccc1
InChI	1/C22H27N5/c23-22(25-14-7-12-20-16-24-17-27-20)26-15-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21H,7,12-15H2,(H,24,27)(H3,23,25,26)/p+1/fC22H28N5/h25-27H,23H2/q+1
InChI_3D	1S/C22H28N5/c23-22(25-14-7-12-20-16-24-17-27-20)26-15-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21,25-26H,7,12-15,23H2,(H,24,27)
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,9,10,17,19,20,21,13,15,11,12,14,22,16,24,25,26,27,23/E:(1,2)(3,4,5,6)(8,9,10,11)(18,19)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s14;s17;;s18;s19;s11s12s19;s14s15;d16;s13d15;s16s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s26;s27;s24;s15;s23;/rC:-2.2176,7.1907,0;-9.5735,5.6242,0;-2.5235,6.2386,0;-2.8849,7.9355,0;-9.2676,6.5763,0;-8.9062,4.8793,0;-3.5067,6.0292,0;-3.868,7.7261,0;-8.2844,6.7856,0;-7.923,5.0887,0;-4.1839,6.7719,0;-7.6072,6.0429,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-5.6872,5.4294,0;-3.16,1.8779,0;-5.479,4.4513,0;-5.8955,6.4074,0;.5007,1.5426,0;-3.5766,3.834,0;1.0014,0,0;-4.1112,2.1865,0;-5.2707,3.4732,0;-1.7286,7.2948,0;-10.0625,5.52,0;-2.1883,5.8676,0;-2.7299,8.4109,0;-9.6028,6.9472,0;-9.0612,4.404,0;-3.6596,5.5532,0;-4.2016,8.0986,0;-8.1315,7.2617,0;-7.5894,4.7163,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.1763,5.3252,0;-5.1982,5.5335,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.9899,4.5554,0;-5.968,4.3471,0;-5.9997,6.8965,0;-3.6807,4.323,0;-4.4826,1.8518,0;-5.6421,3.1385,0;-3.101,3.6797,0;1.7888,1.1058,0;.4999,2.0426,0;
Duplicates	CHEMBL111493_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111493_s0_p7_t0.sdf