CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195063_p7 (2537729)

Formula C₂₉H₃₄N₅O₂

MW 484.62

InChIKey OAGRNOZRCFRJDG-MUJRDINGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 4.2917

PSA 58.54

MR 147.593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.53578

PM7_Total_Energy_ev -5533.54441

PM7_Electronic_Energy_ev -53767.76807

PM7_Dipole_Debye 23.86217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev -4.121

PM7_COSMO_Area_square_ang 509.6

PM7_COSMO_Volue_cubic_ang 609.41

PM7_Electron_Affinity_ev 4.121

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 6.415

PM7_Global_Hardness_ev 3.2075

PM7_Global_Softness_ev 0.3117692907248636

PM7_Chemical_Potential_ev -7.3285

PM7_Electronigativity_ev 7.3285

PM7_Back_Donation_Energy_ev -0.801875

PM7_Electrophilicity_ev 8.372082969602495

OPENEYE_Name 2-[2,6-bis(3-methoxyphenyl)-7-propyl-imidazo[4,5-f]benzimidazol-1-yl]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)OC)CC[NH+](C)C

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CC[NH+](C)C)c1cccc(c1)OC)c1cccc(c1)OC

InChI 1/C29H33N5O2/c1-6-13-33-26-19-27-25(18-24(26)30-28(33)20-9-7-11-22(16-20)35-4)31-29(34(27)15-14-32(2)3)21-10-8-12-23(17-21)36-5/h7-12,16-19H,6,13-15H2,1-5H3/p+1/fC29H34N5O2/h32H/q+1

InChI_3D 1S/C29H33N5O2/c1-6-13-33-26-19-27-25(18-24(26)30-28(33)20-9-7-11-22(16-20)35-4)31-29(34(27)15-14-32(2)3)21-10-8-12-23(17-21)36-5/h7-12,16-19H,6,13-15H2,1-5H3/p+1

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,3,4,5,6,27,29,28,7,8,9,10,11,12,17,18,13,14,15,16,19,20,30,31,34,32,33,35,36/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;;;;s21;s26;;s28;s13d19;s14d20;s15s19s27;s16s20s28;s22s23s29;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-2.5013,-.8698,0;7.3319,-.8704,0;-1.5012,-.8654,0;6.3319,-.8661,0;-3.0052,0,0;7.8358,-.0006,0;-1.5039,.8697,0;6.3345,.8691,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,.8735,0;;4.8306,-.0007,0;-.3327,3.671,0;4.4503,4.6844,0;5.7104,5.3263,0;-4.0103,1.7379,0;7.3422,2.6056,0;-.0237,2.7199,0;.2852,1.7689,0;4.7832,2.4732,0;5.0923,3.4242,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;5.4014,4.3753,0;-3.0103,1.7394,0;7.8409,1.7388,0;-2.75,-1.3035,0;7.5806,-1.3042,0;-1.2506,-1.298,0;6.0812,-1.2987,0;-3.5052,-.0022,0;8.3358,-.0029,0;-1.2533,1.3024,0;6.0838,1.3017,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.2958,4.2088,0;4.6049,5.1599,0;3.9748,4.8389,0;5.2349,5.4809,0;6.186,5.1718,0;5.865,5.8018,0;-4.0096,1.2379,0;-4.0111,2.2379,0;-4.5103,1.7372,0;6.9088,2.3562,0;7.7755,2.8549,0;7.0928,3.0389,0;.4518,2.8744,0;-.4993,2.5655,0;.7608,1.9234,0;-.1903,1.6144,0;5.2587,2.3187,0;4.3077,2.6278,0;4.6168,3.5788,0;5.5678,3.2697,0;5.8769,4.2207,0;

Duplicates CHEMBL5195063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.sdf

Formula	C₂₉H₃₄N₅O₂
MW	484.62
InChIKey	OAGRNOZRCFRJDG-MUJRDINGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	4.2917
PSA	58.54
MR	147.593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.53578
PM7_Total_Energy_ev	-5533.54441
PM7_Electronic_Energy_ev	-53767.76807
PM7_Dipole_Debye	23.86217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	-4.121
PM7_COSMO_Area_square_ang	509.6
PM7_COSMO_Volue_cubic_ang	609.41
PM7_Electron_Affinity_ev	4.121
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	6.415
PM7_Global_Hardness_ev	3.2075
PM7_Global_Softness_ev	0.3117692907248636
PM7_Chemical_Potential_ev	-7.3285
PM7_Electronigativity_ev	7.3285
PM7_Back_Donation_Energy_ev	-0.801875
PM7_Electrophilicity_ev	8.372082969602495
OPENEYE_Name	2-[2,6-bis(3-methoxyphenyl)-7-propyl-imidazo[4,5-f]benzimidazol-1-yl]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)OC)CC[NH+](C)C
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CC[NH+](C)C)c1cccc(c1)OC)c1cccc(c1)OC
InChI	1/C29H33N5O2/c1-6-13-33-26-19-27-25(18-24(26)30-28(33)20-9-7-11-22(16-20)35-4)31-29(34(27)15-14-32(2)3)21-10-8-12-23(17-21)36-5/h7-12,16-19H,6,13-15H2,1-5H3/p+1/fC29H34N5O2/h32H/q+1
InChI_3D	1S/C29H33N5O2/c1-6-13-33-26-19-27-25(18-24(26)30-28(33)20-9-7-11-22(16-20)35-4)31-29(34(27)15-14-32(2)3)21-10-8-12-23(17-21)36-5/h7-12,16-19H,6,13-15H2,1-5H3/p+1
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,3,4,5,6,27,29,28,7,8,9,10,11,12,17,18,13,14,15,16,19,20,30,31,34,32,33,35,36/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;;;;s21;s26;;s28;s13d19;s14d20;s15s19s27;s16s20s28;s22s23s29;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-2.5013,-.8698,0;7.3319,-.8704,0;-1.5012,-.8654,0;6.3319,-.8661,0;-3.0052,0,0;7.8358,-.0006,0;-1.5039,.8697,0;6.3345,.8691,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,.8735,0;;4.8306,-.0007,0;-.3327,3.671,0;4.4503,4.6844,0;5.7104,5.3263,0;-4.0103,1.7379,0;7.3422,2.6056,0;-.0237,2.7199,0;.2852,1.7689,0;4.7832,2.4732,0;5.0923,3.4242,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;5.4014,4.3753,0;-3.0103,1.7394,0;7.8409,1.7388,0;-2.75,-1.3035,0;7.5806,-1.3042,0;-1.2506,-1.298,0;6.0812,-1.2987,0;-3.5052,-.0022,0;8.3358,-.0029,0;-1.2533,1.3024,0;6.0838,1.3017,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.2958,4.2088,0;4.6049,5.1599,0;3.9748,4.8389,0;5.2349,5.4809,0;6.186,5.1718,0;5.865,5.8018,0;-4.0096,1.2379,0;-4.0111,2.2379,0;-4.5103,1.7372,0;6.9088,2.3562,0;7.7755,2.8549,0;7.0928,3.0389,0;.4518,2.8744,0;-.4993,2.5655,0;.7608,1.9234,0;-.1903,1.6144,0;5.2587,2.3187,0;4.3077,2.6278,0;4.6168,3.5788,0;5.5678,3.2697,0;5.8769,4.2207,0;
Duplicates	CHEMBL5195063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195063_p7.sdf