CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193710 (2536242)

Formula C₂₄H₂₈N₆

MW 400.53

InChIKey HHGSITWITMKYMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.217

PSA 45.5

MR 124.152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.49342

PM7_Total_Energy_ev -4441.05577

PM7_Electronic_Energy_ev -40613.29663

PM7_Dipole_Debye 3.89724

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 431.19

PM7_COSMO_Volue_cubic_ang 500.13

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.5746247170816137

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

SMILES c1cc(n(c1)C)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccn5C)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccn1C)c1cccn1C

InChI 1/C24H28N6/c1-5-11-29-21-16-22-18(15-17(21)25-23(29)19-9-7-13-27(19)3)26-24(30(22)12-6-2)20-10-8-14-28(20)4/h7-10,13-16H,5-6,11-12H2,1-4H3

InChI_3D 1S/C24H28N6/c1-5-11-29-21-16-22-18(15-17(21)25-23(29)19-9-7-13-27(19)3)26-24(30(22)12-6-2)20-10-8-14-28(20)4/h7-10,13-16H,5-6,11-12H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,21,22,1,2,3,4,23,24,7,8,5,6,9,10,13,14,11,12,15,16,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d1;d2;d5;s5;d6s9;s6d10;d3;d4;s13;s14;;;;;s17;s18;s21;s22;s9d15;s10d16;s7s13s19;s8s14s20;s11s15s23;s12s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-2.5425,.5014,0;7.3731,.5008,0;-1.5896,.8096,0;6.4201,.809,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.5412,-.4985,0;7.3718,-.4991,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-1,0,0;5.8306,-.0007,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-1.285,-1.7642,0;6.1156,-1.7648,0;-.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;-1.5913,-.8122,0;6.4219,-.8129,0;.5942,.8178,0;4.2423,.8089,0;-2.947,.7953,0;7.7775,.7947,0;-1.435,1.2851,0;6.2656,1.2845,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.9462,-.7917,0;7.7768,-.7923,0;-.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;-1.761,-1.9173,0;-.809,-1.611,0;-1.1319,-2.2401,0;6.5916,-1.9179,0;5.6397,-1.6117,0;5.9625,-2.2408,0;.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 CHEMBL5193710

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.sdf

Formula	C₂₄H₂₈N₆
MW	400.53
InChIKey	HHGSITWITMKYMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.217
PSA	45.5
MR	124.152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.49342
PM7_Total_Energy_ev	-4441.05577
PM7_Electronic_Energy_ev	-40613.29663
PM7_Dipole_Debye	3.89724
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	431.19
PM7_COSMO_Volue_cubic_ang	500.13
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.5746247170816137
OPENEYE_Name	2,6-bis(1-methylpyrrol-2-yl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(n(c1)C)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccn5C)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccn1C)c1cccn1C
InChI	1/C24H28N6/c1-5-11-29-21-16-22-18(15-17(21)25-23(29)19-9-7-13-27(19)3)26-24(30(22)12-6-2)20-10-8-14-28(20)4/h7-10,13-16H,5-6,11-12H2,1-4H3
InChI_3D	1S/C24H28N6/c1-5-11-29-21-16-22-18(15-17(21)25-23(29)19-9-7-13-27(19)3)26-24(30(22)12-6-2)20-10-8-14-28(20)4/h7-10,13-16H,5-6,11-12H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,21,22,1,2,3,4,23,24,7,8,5,6,9,10,13,14,11,12,15,16,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d1;d2;d5;s5;d6s9;s6d10;d3;d4;s13;s14;;;;;s17;s18;s21;s22;s9d15;s10d16;s7s13s19;s8s14s20;s11s15s23;s12s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-2.5425,.5014,0;7.3731,.5008,0;-1.5896,.8096,0;6.4201,.809,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.5412,-.4985,0;7.3718,-.4991,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-1,0,0;5.8306,-.0007,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-1.285,-1.7642,0;6.1156,-1.7648,0;-.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;-1.5913,-.8122,0;6.4219,-.8129,0;.5942,.8178,0;4.2423,.8089,0;-2.947,.7953,0;7.7775,.7947,0;-1.435,1.2851,0;6.2656,1.2845,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.9462,-.7917,0;7.7768,-.7923,0;-.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;-1.761,-1.9173,0;-.809,-1.611,0;-1.1319,-2.2401,0;6.5916,-1.9179,0;5.6397,-1.6117,0;5.9625,-2.2408,0;.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	CHEMBL5193710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193710.sdf