CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191786_p7 (2534119)

Formula C₂₈H₃₀N₃O

MW 424.56

InChIKey QOJZWEYALATGKI-BFZRQIQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.4697

PSA 42.23

MR 137.228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.29915

PM7_Total_Energy_ev -4691.49983

PM7_Electronic_Energy_ev -43345.82065

PM7_Dipole_Debye 6.1034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 453.75

PM7_COSMO_Volue_cubic_ang 542.22

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -7.231

PM7_Electronigativity_ev 7.231

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 6.648952314343846

OPENEYE_Name 3-[3-(4-benzhydrylidenepiperidin-1-ium-1-yl)propyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc(cc1)C(=C2CC[NH+](CC2)CCCn3c4ccccc4[nH]c3=O)c5ccccc5

Canonical_SMILES O=c1[nH]c2c(n1CCC[NH+]1CCC(=C(c3ccccc3)c3ccccc3)CC1)cccc2

InChI 1/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/p+1/fC28H30N3O/h29-30H/q+1

InChI_3D 1S/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,26,9,10,11,12,13,14,22,23,28,27,24,25,15,16,19,17,18,21,20,29,31,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(20,21)(22,23)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s15s16d19;s19;s19;s22;s23;;s26;s26;s17s20;s18s20s27;s24s25s28;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:5.3372,-11.5928,0;-.6968,-9.1407,0;4.3471,-11.7329,0;5.7164,-10.6674,0;-.323,-8.2132,0;-.085,-9.9318,0;;0,-1.0058,0;3.7298,-10.9395,0;5.0991,-9.8741,0;.6727,-8.0753,0;.9107,-9.7939,0;.868,.5079,0;.868,-1.5037,0;4.1027,-10.0061,0;1.2946,-8.865,0;1.736,0,0;1.736,-1.0071,0;3.4045,-7.6985,0;3.2858,-.5036,0;3.0281,-8.6249,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;4.1614,-5.836,0;4.2858,-.5035,0;5.6443,-11.9874,0;-1.1921,-9.2093,0;4.1595,-12.1963,0;6.2118,-10.5996,0;-.6306,-7.819,0;-.2739,-10.3947,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2347,-11.0096,0;5.2887,-9.4114,0;.8596,-7.6115,0;1.2166,-10.1894,0;.868,1.0079,0;.8677,-2.0037,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;4.6038,-5.603,0;

Duplicates CHEMBL5191786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.sdf

Formula	C₂₈H₃₀N₃O
MW	424.56
InChIKey	QOJZWEYALATGKI-BFZRQIQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.4697
PSA	42.23
MR	137.228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.29915
PM7_Total_Energy_ev	-4691.49983
PM7_Electronic_Energy_ev	-43345.82065
PM7_Dipole_Debye	6.1034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	453.75
PM7_COSMO_Volue_cubic_ang	542.22
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-7.231
PM7_Electronigativity_ev	7.231
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	6.648952314343846
OPENEYE_Name	3-[3-(4-benzhydrylidenepiperidin-1-ium-1-yl)propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(=C2CC[NH+](CC2)CCCn3c4ccccc4[nH]c3=O)c5ccccc5
Canonical_SMILES	O=c1[nH]c2c(n1CCC[NH+]1CCC(=C(c3ccccc3)c3ccccc3)CC1)cccc2
InChI	1/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/p+1/fC28H30N3O/h29-30H/q+1
InChI_3D	1S/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,26,9,10,11,12,13,14,22,23,28,27,24,25,15,16,19,17,18,21,20,29,31,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(20,21)(22,23)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s15s16d19;s19;s19;s22;s23;;s26;s26;s17s20;s18s20s27;s24s25s28;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:5.3372,-11.5928,0;-.6968,-9.1407,0;4.3471,-11.7329,0;5.7164,-10.6674,0;-.323,-8.2132,0;-.085,-9.9318,0;;0,-1.0058,0;3.7298,-10.9395,0;5.0991,-9.8741,0;.6727,-8.0753,0;.9107,-9.7939,0;.868,.5079,0;.868,-1.5037,0;4.1027,-10.0061,0;1.2946,-8.865,0;1.736,0,0;1.736,-1.0071,0;3.4045,-7.6985,0;3.2858,-.5036,0;3.0281,-8.6249,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;4.1614,-5.836,0;4.2858,-.5035,0;5.6443,-11.9874,0;-1.1921,-9.2093,0;4.1595,-12.1963,0;6.2118,-10.5996,0;-.6306,-7.819,0;-.2739,-10.3947,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2347,-11.0096,0;5.2887,-9.4114,0;.8596,-7.6115,0;1.2166,-10.1894,0;.868,1.0079,0;.8677,-2.0037,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;4.6038,-5.603,0;
Duplicates	CHEMBL5191786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p7.sdf