CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199778 (2542774)

Formula C₂₈H₃₀N₄

MW 422.57

InChIKey QDNHRDYOFVARFA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.6

logP 7.1568

PSA 35.64

MR 135.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.4682

PM7_Total_Energy_ev -4588.04444

PM7_Electronic_Energy_ev -42768.12199

PM7_Dipole_Debye 8.49902

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.109

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 462.48

PM7_COSMO_Volue_cubic_ang 543.95

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.109

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 2.4761676913923045

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

SMILES c1cc(cc(c1)C)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)C)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)C)c1cccc(c1)C

InChI 1/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3

InChI_3D 1S/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3

AuxInfo 1/0/N:23,24,21,22,25,26,1,2,5,6,3,4,27,28,7,8,9,10,13,14,11,12,15,16,17,18,19,20,29,30,31,32/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;d10s15;s10d16;s11;s12;s13;s14;;;s23;s24;s25;s26;s15d19;s16d20;s17s19s27;s18s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.509,.8742,0;7.3396,-.875,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-.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;.5942,.8178,0;4.2423,.8089,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.443,1.4888,0;-2.5777,1.9901,0;-3.261,2.1721,0;8.2735,-1.4897,0;7.4082,-1.991,0;8.0914,-2.173,0;-.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;

Duplicates CHEMBL5199778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.sdf

Formula	C₂₈H₃₀N₄
MW	422.57
InChIKey	QDNHRDYOFVARFA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.6
logP	7.1568
PSA	35.64
MR	135.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.4682
PM7_Total_Energy_ev	-4588.04444
PM7_Electronic_Energy_ev	-42768.12199
PM7_Dipole_Debye	8.49902
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.109
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	462.48
PM7_COSMO_Volue_cubic_ang	543.95
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.109
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	2.4761676913923045
OPENEYE_Name	2,6-bis(m-tolyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc(c1)C)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)C)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)C)c1cccc(c1)C
InChI	1/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3
InChI_3D	1S/C28H30N4/c1-5-13-31-25-18-26-24(17-23(25)29-27(31)21-11-7-9-19(3)15-21)30-28(32(26)14-6-2)22-12-8-10-20(4)16-22/h7-12,15-18H,5-6,13-14H2,1-4H3
AuxInfo	1/0/N:23,24,21,22,25,26,1,2,5,6,3,4,27,28,7,8,9,10,13,14,11,12,15,16,17,18,19,20,29,30,31,32/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;d10s15;s10d16;s11;s12;s13;s14;;;s23;s24;s25;s26;s15d19;s16d20;s17s19s27;s18s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.509,.8742,0;7.3396,-.875,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-.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;.5942,.8178,0;4.2423,.8089,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.443,1.4888,0;-2.5777,1.9901,0;-3.261,2.1721,0;8.2735,-1.4897,0;7.4082,-1.991,0;8.0914,-2.173,0;-.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;
Duplicates	CHEMBL5199778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199778.sdf