CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185026 (2526781)

Formula C₂₄H₃₄N₄O₂

MW 410.56

InChIKey VCFCSLDKGJMGMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.994

PSA 54.1

MR 121.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.5511

PM7_Total_Energy_ev -4741.77602

PM7_Electronic_Energy_ev -43661.09125

PM7_Dipole_Debye 10.23593

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 444.57

PM7_COSMO_Volue_cubic_ang 521.61

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.4116851372345933

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

SMILES c1c2c(cc3c1nc(n3CCC)C4CCOCC4)n(c(n2)C5CCOCC5)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)C1CCOCC1)C1CCOCC1

InChI 1/C24H34N4O2/c1-3-9-27-21-16-22-20(15-19(21)25-23(27)17-5-11-29-12-6-17)26-24(28(22)10-4-2)18-7-13-30-14-8-18/h15-18H,3-14H2,1-2H3

InChI_3D 1S/C24H34N4O2/c1-3-9-27-21-16-22-20(15-19(21)25-23(27)17-5-11-29-12-6-17)26-24(28(22)10-4-2)18-7-13-30-14-8-18/h15-18H,3-14H2,1-2H3

AuxInfo 1/0/N:19,20,21,22,9,10,11,12,23,24,13,14,15,16,1,2,17,18,3,4,5,6,7,8,25,26,27,28,29,30/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:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;;;s9;s10;s11;s12;s7s9s10;s8s11s12;;;s19;s20;s21;s22;s3d7;s4d8;s5s7s23;s6s8s24;s13s14;s15s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC: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;;4.8306,-.0007,0;-2.6884,.3455,0;-1.5744,-.9846,0;7.519,.3449,0;6.405,-.9852,0;-3.459,-.2999,0;-2.345,-1.63,0;8.2896,-.3005,0;7.1757,-1.6306,0;-1.75,-.0001,0;6.5806,-.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;.5942,.8178,0;4.2423,.8089,0;-3.2912,-1.2909,0;8.1219,-1.2915,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.4372,.7778,0;-3.0708,.6677,0;-1.3244,-1.4176,0;-1.1047,-.8131,0;7.2678,.7772,0;7.9014,.667,0;6.155,-1.4182,0;5.9353,-.8138,0;-3.7078,.1338,0;-3.9297,-.4686,0;-2.5937,-2.0638,0;-1.9617,-1.951,0;8.5384,.1332,0;8.7603,-.4692,0;7.4244,-2.0644,0;6.7923,-1.9516,0;-1.6622,.4922,0;6.4928,.4915,0;-.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 CHEMBL5185026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.sdf

Formula	C₂₄H₃₄N₄O₂
MW	410.56
InChIKey	VCFCSLDKGJMGMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.994
PSA	54.1
MR	121.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.5511
PM7_Total_Energy_ev	-4741.77602
PM7_Electronic_Energy_ev	-43661.09125
PM7_Dipole_Debye	10.23593
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	444.57
PM7_COSMO_Volue_cubic_ang	521.61
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.4116851372345933
OPENEYE_Name	1,7-dipropyl-2,6-di(tetrahydropyran-4-yl)imidazo[4,5-f]benzimidazole
SMILES	c1c2c(cc3c1nc(n3CCC)C4CCOCC4)n(c(n2)C5CCOCC5)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)C1CCOCC1)C1CCOCC1
InChI	1/C24H34N4O2/c1-3-9-27-21-16-22-20(15-19(21)25-23(27)17-5-11-29-12-6-17)26-24(28(22)10-4-2)18-7-13-30-14-8-18/h15-18H,3-14H2,1-2H3
InChI_3D	1S/C24H34N4O2/c1-3-9-27-21-16-22-20(15-19(21)25-23(27)17-5-11-29-12-6-17)26-24(28(22)10-4-2)18-7-13-30-14-8-18/h15-18H,3-14H2,1-2H3
AuxInfo	1/0/N:19,20,21,22,9,10,11,12,23,24,13,14,15,16,1,2,17,18,3,4,5,6,7,8,25,26,27,28,29,30/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:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;;;s9;s10;s11;s12;s7s9s10;s8s11s12;;;s19;s20;s21;s22;s3d7;s4d8;s5s7s23;s6s8s24;s13s14;s15s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC: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;;4.8306,-.0007,0;-2.6884,.3455,0;-1.5744,-.9846,0;7.519,.3449,0;6.405,-.9852,0;-3.459,-.2999,0;-2.345,-1.63,0;8.2896,-.3005,0;7.1757,-1.6306,0;-1.75,-.0001,0;6.5806,-.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;.5942,.8178,0;4.2423,.8089,0;-3.2912,-1.2909,0;8.1219,-1.2915,0;2.4238,-1.5029,0;2.4241,1.5075,0;-2.4372,.7778,0;-3.0708,.6677,0;-1.3244,-1.4176,0;-1.1047,-.8131,0;7.2678,.7772,0;7.9014,.667,0;6.155,-1.4182,0;5.9353,-.8138,0;-3.7078,.1338,0;-3.9297,-.4686,0;-2.5937,-2.0638,0;-1.9617,-1.951,0;8.5384,.1332,0;8.7603,-.4692,0;7.4244,-2.0644,0;6.7923,-1.9516,0;-1.6622,.4922,0;6.4928,.4915,0;-.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	CHEMBL5185026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185026.sdf