CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191171 (2533464)

Formula C₃₀H₂₈N₆

MW 472.59

InChIKey GAJIVCGHEAYQFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.15

logP 7.5026

PSA 67.22

MR 149.361

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.05421

PM7_Total_Energy_ev -5177.88811

PM7_Electronic_Energy_ev -49059.44952

PM7_Dipole_Debye 6.23926

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.066

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 490.51

PM7_COSMO_Volue_cubic_ang 570.26

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.066

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.456653519256308

OPENEYE_Name 2,6-bis(1~{H}-indol-6-yl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole

SMILES c1cc(cc2c1cc[nH]2)c3nc4cc5c(cc4n3CCC)n(c(n5)c6ccc7cc[nH]c7c6)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc2c(c1)[nH]cc2)c1ccc2c(c1)[nH]cc2

InChI 1/C30H28N6/c1-3-13-35-27-18-28-26(17-25(27)33-29(35)21-7-5-19-9-11-31-23(19)15-21)34-30(36(28)14-4-2)22-8-6-20-10-12-32-24(20)16-22/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3

InChI_3D 1S/C30H28N6/c1-3-13-35-27-18-28-26(17-25(27)33-29(35)21-7-5-19-9-11-31-23(19)15-21)34-30(36(28)14-4-2)22-8-6-20-10-12-32-24(20)16-22/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3

AuxInfo 1/0/N:25,26,27,28,1,2,3,4,5,6,11,12,29,30,7,8,9,10,13,14,15,16,19,20,17,18,21,22,23,24,33,34,31,32,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;d6;s1s5;s2s6;s3d7;s4d8;d9;s9;s7d13;s8d14;d10s17;s10d18;s15;s16;;;s25;s26;s27;s28;s17d23;s18d24;s11s19;s12s20;s21s23s29;s22s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-2.501,.8725,0;7.3315,-.8733,0;-1.5004,.8725,0;6.3309,-.8733,0;-3.9926,-.1966,0;8.8232,.1956,0;-1.5002,-.8725,0;6.3309,.8717,0;2.4229,-1.0029,0;2.4229,1.0075,0;-4.1008,-1.1979,0;8.9315,1.1969,0;-3.0069,.0099,0;7.8375,-.0108,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;-2.5059,-.8637,0;7.3366,.8628,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;-3.182,-1.61,0;8.0127,1.6091,0;.5942,.8178,0;4.2423,.8089,0;-2.7495,1.3063,0;7.58,-1.3072,0;-1.2497,1.3051,0;6.0802,-1.3059,0;-4.3632,.1391,0;9.1938,-.1401,0;-1.2515,-1.3063,0;6.0822,1.3055,0;2.4238,-1.5029,0;2.4241,1.5075,0;-4.5346,-1.4467,0;9.3653,1.4456,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;-3.0795,-2.0994,0;7.9102,2.0985,0;

Duplicates CHEMBL5191171

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.sdf

Formula	C₃₀H₂₈N₆
MW	472.59
InChIKey	GAJIVCGHEAYQFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.15
logP	7.5026
PSA	67.22
MR	149.361
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.05421
PM7_Total_Energy_ev	-5177.88811
PM7_Electronic_Energy_ev	-49059.44952
PM7_Dipole_Debye	6.23926
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.066
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	490.51
PM7_COSMO_Volue_cubic_ang	570.26
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.066
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.456653519256308
OPENEYE_Name	2,6-bis(1~{H}-indol-6-yl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc2c1cc[nH]2)c3nc4cc5c(cc4n3CCC)n(c(n5)c6ccc7cc[nH]c7c6)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc2c(c1)[nH]cc2)c1ccc2c(c1)[nH]cc2
InChI	1/C30H28N6/c1-3-13-35-27-18-28-26(17-25(27)33-29(35)21-7-5-19-9-11-31-23(19)15-21)34-30(36(28)14-4-2)22-8-6-20-10-12-32-24(20)16-22/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3
InChI_3D	1S/C30H28N6/c1-3-13-35-27-18-28-26(17-25(27)33-29(35)21-7-5-19-9-11-31-23(19)15-21)34-30(36(28)14-4-2)22-8-6-20-10-12-32-24(20)16-22/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3
AuxInfo	1/0/N:25,26,27,28,1,2,3,4,5,6,11,12,29,30,7,8,9,10,13,14,15,16,19,20,17,18,21,22,23,24,33,34,31,32,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;d6;s1s5;s2s6;s3d7;s4d8;d9;s9;s7d13;s8d14;d10s17;s10d18;s15;s16;;;s25;s26;s27;s28;s17d23;s18d24;s11s19;s12s20;s21s23s29;s22s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-2.501,.8725,0;7.3315,-.8733,0;-1.5004,.8725,0;6.3309,-.8733,0;-3.9926,-.1966,0;8.8232,.1956,0;-1.5002,-.8725,0;6.3309,.8717,0;2.4229,-1.0029,0;2.4229,1.0075,0;-4.1008,-1.1979,0;8.9315,1.1969,0;-3.0069,.0099,0;7.8375,-.0108,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;-2.5059,-.8637,0;7.3366,.8628,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;-3.182,-1.61,0;8.0127,1.6091,0;.5942,.8178,0;4.2423,.8089,0;-2.7495,1.3063,0;7.58,-1.3072,0;-1.2497,1.3051,0;6.0802,-1.3059,0;-4.3632,.1391,0;9.1938,-.1401,0;-1.2515,-1.3063,0;6.0822,1.3055,0;2.4238,-1.5029,0;2.4241,1.5075,0;-4.5346,-1.4467,0;9.3653,1.4456,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;-3.0795,-2.0994,0;7.9102,2.0985,0;
Duplicates	CHEMBL5191171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191171.sdf