CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189209_p7 (2531267)

Formula C₃₁H₃₆N₅O₂

MW 510.66

InChIKey PPYGHPPSXSENME-KKCUUNRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 7

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 2

XLogP3 0

XLogP 6.38

logP 6.566

PSA 58.54

MR 158.713

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.22837

PM7_Total_Energy_ev -5806.59611

PM7_Electronic_Energy_ev -58765.7658

PM7_Dipole_Debye 26.2905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 537.35

PM7_COSMO_Volue_cubic_ang 638.1

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -7.15

PM7_Electronigativity_ev 7.15

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 7.879546855733662

OPENEYE_Name 2,6-bis(3-methoxyphenyl)-1-(1-methylpiperidin-1-ium-4-yl)-7-propyl-imidazo[4,5-f]benzimidazole

SMILES c1cc(cc(c1)OC)c2nc3cc4c(cc3n2C5CC[NH+](CC5)C)n(c(n4)c6cccc(c6)OC)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1[C@@H]1CC[N@H+](CC1)C)c1cccc(c1)OC)c1cccc(c1)OC

InChI 1/C31H35N5O2/c1-5-14-35-28-20-29-27(19-26(28)32-30(35)21-8-6-10-24(17-21)37-3)33-31(22-9-7-11-25(18-22)38-4)36(29)23-12-15-34(2)16-13-23/h6-11,17-20,23H,5,12-16H2,1-4H3/p+1/fC31H36N5O2/h34H/q+1

InChI_3D 1S/C31H35N5O2/c1-5-14-35-28-20-29-27(19-26(28)32-30(35)21-8-6-10-24(17-21)37-3)33-31(22-9-7-11-25(18-22)38-4)36(29)23-12-15-34(2)16-13-23/h6-11,17-20,23H,5,12-16H2,1-4H3/p+1

AuxInfo 1/1/N:26,27,29,28,30,2,1,4,3,6,5,21,22,31,23,24,8,7,9,10,12,11,25,18,17,14,13,16,15,20,19,33,32,36,35,34,38,37/E:(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s21s22;;;;;s26;s30;s13d19;s14d20;s15s19s25;s16s20s31;s23s24s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;/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;-.5652,3.2679,0;1.0441,2.6194,0;-.1895,4.2002,0;1.4198,3.5517,0;.0535,2.4822,0;5.1695,3.662,0;2.3509,5.1668,0;-4.0103,1.7379,0;7.3422,2.6056,0;4.8605,2.711,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;.8049,4.3469,0;-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;-.8987,2.8953,0;-.9897,3.532,0;1.5332,2.5154,0;1.0261,2.1197,0;-.6788,4.3028,0;-.1744,4.7,0;1.7555,3.9223,0;1.8435,3.2863,0;-.3875,2.2466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;2.1167,5.6085,0;2.5852,4.7251,0;2.7927,5.4011,0;-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;5.336,2.5564,0;4.3849,2.8655,0;5.0269,1.6054,0;4.0759,1.9145,0;.649,4.822,0;

Duplicates CHEMBL5189209_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.sdf

Formula	C₃₁H₃₆N₅O₂
MW	510.66
InChIKey	PPYGHPPSXSENME-KKCUUNRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	7
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	2
XLogP3	0
XLogP	6.38
logP	6.566
PSA	58.54
MR	158.713
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.22837
PM7_Total_Energy_ev	-5806.59611
PM7_Electronic_Energy_ev	-58765.7658
PM7_Dipole_Debye	26.2905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	537.35
PM7_COSMO_Volue_cubic_ang	638.1
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-7.15
PM7_Electronigativity_ev	7.15
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	7.879546855733662
OPENEYE_Name	2,6-bis(3-methoxyphenyl)-1-(1-methylpiperidin-1-ium-4-yl)-7-propyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc(c1)OC)c2nc3cc4c(cc3n2C5CC[NH+](CC5)C)n(c(n4)c6cccc(c6)OC)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1[C@@H]1CC[N@H+](CC1)C)c1cccc(c1)OC)c1cccc(c1)OC
InChI	1/C31H35N5O2/c1-5-14-35-28-20-29-27(19-26(28)32-30(35)21-8-6-10-24(17-21)37-3)33-31(22-9-7-11-25(18-22)38-4)36(29)23-12-15-34(2)16-13-23/h6-11,17-20,23H,5,12-16H2,1-4H3/p+1/fC31H36N5O2/h34H/q+1
InChI_3D	1S/C31H35N5O2/c1-5-14-35-28-20-29-27(19-26(28)32-30(35)21-8-6-10-24(17-21)37-3)33-31(22-9-7-11-25(18-22)38-4)36(29)23-12-15-34(2)16-13-23/h6-11,17-20,23H,5,12-16H2,1-4H3/p+1
AuxInfo	1/1/N:26,27,29,28,30,2,1,4,3,6,5,21,22,31,23,24,8,7,9,10,12,11,25,18,17,14,13,16,15,20,19,33,32,36,35,34,38,37/E:(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s21s22;;;;;s26;s30;s13d19;s14d20;s15s19s25;s16s20s31;s23s24s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;/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;-.5652,3.2679,0;1.0441,2.6194,0;-.1895,4.2002,0;1.4198,3.5517,0;.0535,2.4822,0;5.1695,3.662,0;2.3509,5.1668,0;-4.0103,1.7379,0;7.3422,2.6056,0;4.8605,2.711,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;.8049,4.3469,0;-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;-.8987,2.8953,0;-.9897,3.532,0;1.5332,2.5154,0;1.0261,2.1197,0;-.6788,4.3028,0;-.1744,4.7,0;1.7555,3.9223,0;1.8435,3.2863,0;-.3875,2.2466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;2.1167,5.6085,0;2.5852,4.7251,0;2.7927,5.4011,0;-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;5.336,2.5564,0;4.3849,2.8655,0;5.0269,1.6054,0;4.0759,1.9145,0;.649,4.822,0;
Duplicates	CHEMBL5189209_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189209_p7.sdf