CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190842 (2533099)

Formula C₂₄H₂₆N₄O₂

MW 402.5

InChIKey MMVKDYGJWZKQDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

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 5.28

logP 6.3428

PSA 61.92

MR 120.112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.28967

PM7_Total_Energy_ev -4631.70071

PM7_Electronic_Energy_ev -40337.89868

PM7_Dipole_Debye 8.91356

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 428.75

PM7_COSMO_Volue_cubic_ang 499.81

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.704306178239475

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

SMILES c1cc(oc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(o5)C)CCC)C

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(o1)C)c1ccc(o1)C

InChI 1/C24H26N4O2/c1-5-11-27-19-14-20-18(13-17(19)25-23(27)21-9-7-15(3)29-21)26-24(28(20)12-6-2)22-10-8-16(4)30-22/h7-10,13-14H,5-6,11-12H2,1-4H3

InChI_3D 1S/C24H26N4O2/c1-5-11-27-19-14-20-18(13-17(19)25-23(27)21-9-7-15(3)29-21)26-24(28(20)12-6-2)22-10-8-16(4)30-22/h7-10,13-14H,5-6,11-12H2,1-4H3

AuxInfo 1/0/N:19,20,17,18,21,22,3,4,1,2,23,24,5,6,13,14,7,8,9,10,11,12,15,16,25,26,27,28,29,30/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)(29,30)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d5;s5;d6s7;s6d8;d1;d2;d3;d4;s11;s12;s13;s14;;;s19;s20;s21;s22;s7d15;s8d16;s9s15s23;s10s16s24;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-1.5853,.8107,0;6.4159,-.8115,0;-2.5379,.5015,0;7.3685,-.5024,0;2.4229,-1.0029,0;2.4229,1.0075,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-1,0,0;5.8306,-.0007,0;-2.5407,-.5,0;7.3713,.4992,0;;4.8306,-.0007,0;-3.3508,-1.0864,0;8.1814,1.0855,0;-.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;-1.5855,-.8112,0;6.4162,.8104,0;-1.43,1.2859,0;6.2605,-1.2867,0;-2.942,.7961,0;7.7725,-.797,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.0576,-1.4914,0;-3.6439,-.6814,0;-3.7558,-1.3796,0;8.4746,.6804,0;7.8883,1.4905,0;8.5865,1.3786,0;-.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 CHEMBL5190842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.sdf

Formula	C₂₄H₂₆N₄O₂
MW	402.5
InChIKey	MMVKDYGJWZKQDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
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	5.28
logP	6.3428
PSA	61.92
MR	120.112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.28967
PM7_Total_Energy_ev	-4631.70071
PM7_Electronic_Energy_ev	-40337.89868
PM7_Dipole_Debye	8.91356
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	428.75
PM7_COSMO_Volue_cubic_ang	499.81
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.704306178239475
OPENEYE_Name	2,6-bis(5-methyl-2-furyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(oc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(o5)C)CCC)C
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(o1)C)c1ccc(o1)C
InChI	1/C24H26N4O2/c1-5-11-27-19-14-20-18(13-17(19)25-23(27)21-9-7-15(3)29-21)26-24(28(20)12-6-2)22-10-8-16(4)30-22/h7-10,13-14H,5-6,11-12H2,1-4H3
InChI_3D	1S/C24H26N4O2/c1-5-11-27-19-14-20-18(13-17(19)25-23(27)21-9-7-15(3)29-21)26-24(28(20)12-6-2)22-10-8-16(4)30-22/h7-10,13-14H,5-6,11-12H2,1-4H3
AuxInfo	1/0/N:19,20,17,18,21,22,3,4,1,2,23,24,5,6,13,14,7,8,9,10,11,12,15,16,25,26,27,28,29,30/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)(29,30)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;d5;s5;d6s7;s6d8;d1;d2;d3;d4;s11;s12;s13;s14;;;s19;s20;s21;s22;s7d15;s8d16;s9s15s23;s10s16s24;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-1.5853,.8107,0;6.4159,-.8115,0;-2.5379,.5015,0;7.3685,-.5024,0;2.4229,-1.0029,0;2.4229,1.0075,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-1,0,0;5.8306,-.0007,0;-2.5407,-.5,0;7.3713,.4992,0;;4.8306,-.0007,0;-3.3508,-1.0864,0;8.1814,1.0855,0;-.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;-1.5855,-.8112,0;6.4162,.8104,0;-1.43,1.2859,0;6.2605,-1.2867,0;-2.942,.7961,0;7.7725,-.797,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.0576,-1.4914,0;-3.6439,-.6814,0;-3.7558,-1.3796,0;8.4746,.6804,0;7.8883,1.4905,0;8.5865,1.3786,0;-.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	CHEMBL5190842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190842.sdf