CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196974 (2539821)

Formula C₂₂H₂₄N₆

MW 372.47

InChIKey NVUBDHLWESNEQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

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 5.29

logP 5.1962

PSA 67.22

MR 114.349

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.42225

PM7_Total_Energy_ev -4141.59364

PM7_Electronic_Energy_ev -35641.78616

PM7_Dipole_Debye 4.28477

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 397.9

PM7_COSMO_Volue_cubic_ang 455.82

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.721985270433499

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

SMILES c1cc([nH]c1)c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc[nH]5)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1[nH]ccc1)c1[nH]ccc1

InChI 1/C22H24N6/c1-3-11-27-19-14-20-18(13-17(19)25-21(27)15-7-5-9-23-15)26-22(28(20)12-4-2)16-8-6-10-24-16/h5-10,13-14,23-24H,3-4,11-12H2,1-2H3

InChI_3D 1S/C22H24N6/c1-3-11-27-19-14-20-18(13-17(19)25-21(27)15-7-5-9-23-15)26-22(28(20)12-4-2)16-8-6-10-24-16/h5-10,13-14,23-24H,3-4,11-12H2,1-2H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,7,8,21,22,5,6,13,14,9,10,11,12,15,16,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d1;d2;d5;s5;d6s9;s6d10;d3;d4;s13;s14;;;s17;s18;s19;s20;s9d15;s10d16;s7s13;s8s14;s11s15s21;s12s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-2.5424,-.5017,0;7.3731,.5008,0;-1.5895,-.8098,0;6.4201,.809,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.5412,.4983,0;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;-.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,.8121,0;6.4219,-.8129,0;.5942,.8178,0;4.2423,.8089,0;-2.9469,-.7956,0;7.7775,.7947,0;-1.4349,-1.2853,0;6.2656,1.2845,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.9463,.7914,0;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;.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;-1.4383,1.288,0;6.2688,-1.2888,0;

Duplicates CHEMBL5196974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.sdf

Formula	C₂₂H₂₄N₆
MW	372.47
InChIKey	NVUBDHLWESNEQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
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	5.29
logP	5.1962
PSA	67.22
MR	114.349
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.42225
PM7_Total_Energy_ev	-4141.59364
PM7_Electronic_Energy_ev	-35641.78616
PM7_Dipole_Debye	4.28477
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	397.9
PM7_COSMO_Volue_cubic_ang	455.82
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.721985270433499
OPENEYE_Name	1,7-dipropyl-2,6-bis(1~{H}-pyrrol-2-yl)imidazo[4,5-f]benzimidazole
SMILES	c1cc([nH]c1)c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc[nH]5)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1[nH]ccc1)c1[nH]ccc1
InChI	1/C22H24N6/c1-3-11-27-19-14-20-18(13-17(19)25-21(27)15-7-5-9-23-15)26-22(28(20)12-4-2)16-8-6-10-24-16/h5-10,13-14,23-24H,3-4,11-12H2,1-2H3
InChI_3D	1S/C22H24N6/c1-3-11-27-19-14-20-18(13-17(19)25-21(27)15-7-5-9-23-15)26-22(28(20)12-4-2)16-8-6-10-24-16/h5-10,13-14,23-24H,3-4,11-12H2,1-2H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,7,8,21,22,5,6,13,14,9,10,11,12,15,16,25,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d1;d2;d5;s5;d6s9;s6d10;d3;d4;s13;s14;;;s17;s18;s19;s20;s9d15;s10d16;s7s13;s8s14;s11s15s21;s12s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-2.5424,-.5017,0;7.3731,.5008,0;-1.5895,-.8098,0;6.4201,.809,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.5412,.4983,0;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;-.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,.8121,0;6.4219,-.8129,0;.5942,.8178,0;4.2423,.8089,0;-2.9469,-.7956,0;7.7775,.7947,0;-1.4349,-1.2853,0;6.2656,1.2845,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.9463,.7914,0;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;.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;-1.4383,1.288,0;6.2688,-1.2888,0;
Duplicates	CHEMBL5196974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196974.sdf