CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185621 (2527421)

Formula C₃₄H₃₀N₄

MW 494.64

InChIKey BUOROXFENCFXSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

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 9.11

logP 8.8464

PSA 35.64

MR 160.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.1416

PM7_Total_Energy_ev -5323.99258

PM7_Electronic_Energy_ev -53551.22847

PM7_Dipole_Debye 8.4059

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 507.77

PM7_COSMO_Volue_cubic_ang 612.11

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 7.186

PM7_Global_Hardness_ev 3.593

PM7_Global_Softness_ev 0.27831895352073477

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.89825

PM7_Electrophilicity_ev 2.879682855552463

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

SMILES c1ccc2c(c1)cccc2c3nc4cc5c(cc4n3CCC)n(c(n5)c6cccc7c6cccc7)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc2c1cccc2)c1cccc2c1cccc2

InChI 1/C34H30N4/c1-3-19-37-31-22-32-30(21-29(31)35-33(37)27-17-9-13-23-11-5-7-15-25(23)27)36-34(38(32)20-4-2)28-18-10-14-24-12-6-8-16-26(24)28/h5-18,21-22H,3-4,19-20H2,1-2H3

InChI_3D 1S/C34H30N4/c1-3-19-37-31-22-32-30(21-29(31)35-33(37)27-17-9-13-23-11-5-7-15-25(23)27)36-34(38(32)20-4-2)28-18-10-14-24-12-6-8-16-26(24)28/h5-18,21-22H,3-4,19-20H2,1-2H3

AuxInfo 1/0/N:29,30,31,32,1,2,3,4,5,6,7,8,11,12,9,10,13,14,33,34,15,16,17,18,19,20,21,22,23,24,25,26,27,28,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7s11;d8s12;d9s17;d10s18;d13s19;d14s20;d15;s15;d16s23;s16d24;s21;s22;;;s29;s30;s31;s32;s23d27;s24d28;s25s27s33;s26s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:-2.5053,-2.6053,0;7.336,-2.606,0;-1.4996,-2.6026,0;6.3303,-2.6033,0;-2.5126,.8694,0;7.3431,.8688,0;-3.0055,-1.7388,0;7.8361,-1.7394,0;-.9942,-1.7333,0;5.8248,-1.734,0;-3.0113,-.0029,0;7.8419,-.0035,0;-1.5069,.8709,0;6.3374,.8702,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.51,-.8683,0;7.3407,-.8689,0;-1.5043,-.8668,0;6.335,-.8675,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;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;.5942,.8178,0;4.2423,.8089,0;-2.7548,-3.0387,0;7.5854,-3.0393,0;-1.2497,-3.0357,0;6.0804,-3.0363,0;-2.7638,1.3017,0;7.5944,1.3011,0;-3.5055,-1.7403,0;8.3361,-1.7409,0;-.4942,-1.732,0;5.3248,-1.7327,0;-3.5113,-.0043,0;8.3419,-.0049,0;-1.2579,1.3045,0;6.0885,1.3038,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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 CHEMBL5185621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.sdf

Formula	C₃₄H₃₀N₄
MW	494.64
InChIKey	BUOROXFENCFXSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
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	9.11
logP	8.8464
PSA	35.64
MR	160.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.1416
PM7_Total_Energy_ev	-5323.99258
PM7_Electronic_Energy_ev	-53551.22847
PM7_Dipole_Debye	8.4059
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	507.77
PM7_COSMO_Volue_cubic_ang	612.11
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	7.186
PM7_Global_Hardness_ev	3.593
PM7_Global_Softness_ev	0.27831895352073477
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.89825
PM7_Electrophilicity_ev	2.879682855552463
OPENEYE_Name	2,6-bis(1-naphthyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1ccc2c(c1)cccc2c3nc4cc5c(cc4n3CCC)n(c(n5)c6cccc7c6cccc7)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc2c1cccc2)c1cccc2c1cccc2
InChI	1/C34H30N4/c1-3-19-37-31-22-32-30(21-29(31)35-33(37)27-17-9-13-23-11-5-7-15-25(23)27)36-34(38(32)20-4-2)28-18-10-14-24-12-6-8-16-26(24)28/h5-18,21-22H,3-4,19-20H2,1-2H3
InChI_3D	1S/C34H30N4/c1-3-19-37-31-22-32-30(21-29(31)35-33(37)27-17-9-13-23-11-5-7-15-25(23)27)36-34(38(32)20-4-2)28-18-10-14-24-12-6-8-16-26(24)28/h5-18,21-22H,3-4,19-20H2,1-2H3
AuxInfo	1/0/N:29,30,31,32,1,2,3,4,5,6,7,8,11,12,9,10,13,14,33,34,15,16,17,18,19,20,21,22,23,24,25,26,27,28,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7s11;d8s12;d9s17;d10s18;d13s19;d14s20;d15;s15;d16s23;s16d24;s21;s22;;;s29;s30;s31;s32;s23d27;s24d28;s25s27s33;s26s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:-2.5053,-2.6053,0;7.336,-2.606,0;-1.4996,-2.6026,0;6.3303,-2.6033,0;-2.5126,.8694,0;7.3431,.8688,0;-3.0055,-1.7388,0;7.8361,-1.7394,0;-.9942,-1.7333,0;5.8248,-1.734,0;-3.0113,-.0029,0;7.8419,-.0035,0;-1.5069,.8709,0;6.3374,.8702,0;2.4229,-1.0029,0;2.4229,1.0075,0;-2.51,-.8683,0;7.3407,-.8689,0;-1.5043,-.8668,0;6.335,-.8675,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;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;.5942,.8178,0;4.2423,.8089,0;-2.7548,-3.0387,0;7.5854,-3.0393,0;-1.2497,-3.0357,0;6.0804,-3.0363,0;-2.7638,1.3017,0;7.5944,1.3011,0;-3.5055,-1.7403,0;8.3361,-1.7409,0;-.4942,-1.732,0;5.3248,-1.7327,0;-3.5113,-.0043,0;8.3419,-.0049,0;-1.2579,1.3045,0;6.0885,1.3038,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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	CHEMBL5185621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185621.sdf