CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198916 (2541868)

Formula C₃₂H₃₈N₄O₆

MW 574.68

InChIKey OQCLQEVQSFSADR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.04

logP 6.5916

PSA 91.02

MR 164.6

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.92662

PM7_Total_Energy_ev -6956.33193

PM7_Electronic_Energy_ev -69527.55035

PM7_Dipole_Debye 9.03655

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 581.58

PM7_COSMO_Volue_cubic_ang 695.72

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.583391420911528

OPENEYE_Name 1,7-dipropyl-2,6-bis(3,4,5-trimethoxyphenyl)imidazo[4,5-f]benzimidazole

SMILES c1c(cc(c(c1OC)OC)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cc(c(c(c5)OC)OC)OC)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC

InChI 1/C32H38N4O6/c1-9-11-35-23-18-24-22(17-21(23)33-31(35)19-13-25(37-3)29(41-7)26(14-19)38-4)34-32(36(24)12-10-2)20-15-27(39-5)30(42-8)28(16-20)40-6/h13-18H,9-12H2,1-8H3

InChI_3D 1S/C32H38N4O6/c1-9-11-35-23-18-24-22(17-21(23)33-31(35)19-13-25(37-3)29(41-7)26(14-19)38-4)34-32(36(24)12-10-2)20-15-27(39-5)30(42-8)28(16-20)40-6/h13-18H,9-12H2,1-8H3

AuxInfo 1/0/N:21,22,23,24,25,26,27,28,29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,34,35,36,37,38,39,40,41,42/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)(37,38,39,40)(41,42)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5;s5;d6s9;s6d10;s1;d2;s3;d4;d13s14;d15s16;s7;s8;;;;;;;;;s21;s22;s29;s30;s9d19;s10d20;s11s19s31;s12s20s32;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;6.3281,.8668,0;6.3281,-.8682,0;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;-2.5027,-.8676,0;-2.5027,.8674,0;7.3333,.8667,0;7.3333,-.8683,0;-3.0104,-.0001,0;7.841,-.0008,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-2.4975,-2.5997,0;-4.0002,1.7378,0;7.3282,2.5988,0;8.8307,-1.7387,0;-4.5104,-.8662,0;9.341,.8652,0;-.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;.5942,.8178,0;4.2423,.8089,0;-3.0001,-1.7351,0;-3.0002,1.7349,0;7.8308,1.7342,0;7.8307,-1.7358,0;-4.0104,-.0002,0;8.841,-.0008,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;6.0775,1.2994,0;6.0774,-1.3009,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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;-2.0652,-2.3484,0;-2.9297,-2.851,0;-2.2462,-3.0319,0;-4.0017,1.2378,0;-3.9988,2.2378,0;-4.5002,1.7392,0;6.896,2.3475,0;7.7605,2.8501,0;7.077,3.0311,0;8.8322,-1.2387,0;8.8292,-2.2387,0;9.3307,-1.7402,0;-4.0773,-1.1162,0;-4.9434,-.6163,0;-4.7603,-1.2993,0;8.908,1.1152,0;9.774,.6152,0;9.591,1.2982,0;.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;

Duplicates CHEMBL5198916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.sdf

Formula	C₃₂H₃₈N₄O₆
MW	574.68
InChIKey	OQCLQEVQSFSADR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.04
logP	6.5916
PSA	91.02
MR	164.6
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.92662
PM7_Total_Energy_ev	-6956.33193
PM7_Electronic_Energy_ev	-69527.55035
PM7_Dipole_Debye	9.03655
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	581.58
PM7_COSMO_Volue_cubic_ang	695.72
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.583391420911528
OPENEYE_Name	1,7-dipropyl-2,6-bis(3,4,5-trimethoxyphenyl)imidazo[4,5-f]benzimidazole
SMILES	c1c(cc(c(c1OC)OC)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cc(c(c(c5)OC)OC)OC)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
InChI	1/C32H38N4O6/c1-9-11-35-23-18-24-22(17-21(23)33-31(35)19-13-25(37-3)29(41-7)26(14-19)38-4)34-32(36(24)12-10-2)20-15-27(39-5)30(42-8)28(16-20)40-6/h13-18H,9-12H2,1-8H3
InChI_3D	1S/C32H38N4O6/c1-9-11-35-23-18-24-22(17-21(23)33-31(35)19-13-25(37-3)29(41-7)26(14-19)38-4)34-32(36(24)12-10-2)20-15-27(39-5)30(42-8)28(16-20)40-6/h13-18H,9-12H2,1-8H3
AuxInfo	1/0/N:21,22,23,24,25,26,27,28,29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,34,35,36,37,38,39,40,41,42/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)(37,38,39,40)(41,42)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5;s5;d6s9;s6d10;s1;d2;s3;d4;d13s14;d15s16;s7;s8;;;;;;;;;s21;s22;s29;s30;s9d19;s10d20;s11s19s31;s12s20s32;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;6.3281,.8668,0;6.3281,-.8682,0;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;-2.5027,-.8676,0;-2.5027,.8674,0;7.3333,.8667,0;7.3333,-.8683,0;-3.0104,-.0001,0;7.841,-.0008,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-2.4975,-2.5997,0;-4.0002,1.7378,0;7.3282,2.5988,0;8.8307,-1.7387,0;-4.5104,-.8662,0;9.341,.8652,0;-.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;.5942,.8178,0;4.2423,.8089,0;-3.0001,-1.7351,0;-3.0002,1.7349,0;7.8308,1.7342,0;7.8307,-1.7358,0;-4.0104,-.0002,0;8.841,-.0008,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;6.0775,1.2994,0;6.0774,-1.3009,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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;-2.0652,-2.3484,0;-2.9297,-2.851,0;-2.2462,-3.0319,0;-4.0017,1.2378,0;-3.9988,2.2378,0;-4.5002,1.7392,0;6.896,2.3475,0;7.7605,2.8501,0;7.077,3.0311,0;8.8322,-1.2387,0;8.8292,-2.2387,0;9.3307,-1.7402,0;-4.0773,-1.1162,0;-4.9434,-.6163,0;-4.7603,-1.2993,0;8.908,1.1152,0;9.774,.6152,0;9.591,1.2982,0;.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;
Duplicates	CHEMBL5198916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198916.sdf