CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39733_p0_t0 (12812)

Formula C₂₇H₂₇N₅O₂

MW 453.54

InChIKey MLSAQOINCGAULQ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.8706

PSA 86.63

MR 133.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.29089

PM7_Total_Energy_ev -5199.64247

PM7_Electronic_Energy_ev -45007.03076

PM7_Dipole_Debye 6.05431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 484.9

PM7_COSMO_Volue_cubic_ang 546.67

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.8068389879057927

OPENEYE_Name 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-pyridyl)-1~{H}-imidazol-4-yl]indan-1-one oxime

SMILES c1cc2c(cc1c3c([nH]c(n3)c4ccc(cc4)OCCN(C)C)c5ccncc5)CCC2=NO

Canonical_SMILES O/N=C1/CCc2c1ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCCN(C)C

InChI 1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-

AuxInfo 1/1/N:24,25,2,3,1,22,5,6,4,23,7,8,10,11,26,27,9,14,12,16,13,17,15,21,19,18,20,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s8;s2d3;s1d9;s7d8;s4;s9d15;s5d6;s13;s14d18;s12;s15;s16;s21s22;;;;s26;s10d11;s18d20;w21;s19s20;s24s25s26;s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s33;/rC:2.6788,-.0569,0;-2.0807,-3.2448,0;-.6753,-4.2622,0;3.6299,.254,0;-2.6702,-4.0591,0;-1.2648,-5.0765,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0863,-3.3505,0;2.4742,-1.0417,0;;4.3788,-.4087,0;4.174,-1.3948,0;-2.2652,-4.979,0;.8108,-1.5853,0;0,-1,0;-.4999,-2.5405,0;5.3799,-.2988,0;5.0485,-1.8941,0;5.7938,-1.2169,0;-6.244,-4.5677,0;-6.4221,-6.2906,0;-4.841,-5.5834,0;-3.8463,-5.6862,0;0,2.0104,0;.5017,-2.5378,0;5.8758,.5696,0;-.811,-1.5855,0;-5.8357,-5.4806,0;6.8758,.5743,0;-2.8516,-5.789,0;2.3062,.2764,0;-2.2842,-2.7881,0;-.1779,-4.3129,0;3.7314,.7436,0;-3.1674,-4.0062,0;-1.0593,-5.5323,0;-1.3001,.2469,0;1.3001,.2469,0;3.1191,-2.2051,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7565,-2.3,0;5.4216,-2.2269,0;6.0895,-1.6201,0;6.2257,-.9649,0;-5.7876,-4.3636,0;-6.7004,-4.7719,0;-6.4481,-4.1113,0;-6.8271,-5.9974,0;-6.0171,-6.5838,0;-6.7153,-6.6956,0;-4.7896,-5.086,0;-4.8924,-6.0807,0;-3.8977,-6.1836,0;-3.7949,-5.1889,0;-1.2864,-1.4304,0;7.1238,1.0084,0;

Duplicates ChEBI39733_p0_t0;ChEBI131881_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.sdf

Formula	C₂₇H₂₇N₅O₂
MW	453.54
InChIKey	MLSAQOINCGAULQ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.8706
PSA	86.63
MR	133.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.29089
PM7_Total_Energy_ev	-5199.64247
PM7_Electronic_Energy_ev	-45007.03076
PM7_Dipole_Debye	6.05431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	484.9
PM7_COSMO_Volue_cubic_ang	546.67
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.8068389879057927
OPENEYE_Name	5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-pyridyl)-1~{H}-imidazol-4-yl]indan-1-one oxime
SMILES	c1cc2c(cc1c3c([nH]c(n3)c4ccc(cc4)OCCN(C)C)c5ccncc5)CCC2=NO
Canonical_SMILES	O/N=C1/CCc2c1ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCCN(C)C
InChI	1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-
AuxInfo	1/1/N:24,25,2,3,1,22,5,6,4,23,7,8,10,11,26,27,9,14,12,16,13,17,15,21,19,18,20,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s8;s2d3;s1d9;s7d8;s4;s9d15;s5d6;s13;s14d18;s12;s15;s16;s21s22;;;;s26;s10d11;s18d20;w21;s19s20;s24s25s26;s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s33;/rC:2.6788,-.0569,0;-2.0807,-3.2448,0;-.6753,-4.2622,0;3.6299,.254,0;-2.6702,-4.0591,0;-1.2648,-5.0765,0;-.8675,.4975,0;.8675,.4975,0;3.2208,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0863,-3.3505,0;2.4742,-1.0417,0;;4.3788,-.4087,0;4.174,-1.3948,0;-2.2652,-4.979,0;.8108,-1.5853,0;0,-1,0;-.4999,-2.5405,0;5.3799,-.2988,0;5.0485,-1.8941,0;5.7938,-1.2169,0;-6.244,-4.5677,0;-6.4221,-6.2906,0;-4.841,-5.5834,0;-3.8463,-5.6862,0;0,2.0104,0;.5017,-2.5378,0;5.8758,.5696,0;-.811,-1.5855,0;-5.8357,-5.4806,0;6.8758,.5743,0;-2.8516,-5.789,0;2.3062,.2764,0;-2.2842,-2.7881,0;-.1779,-4.3129,0;3.7314,.7436,0;-3.1674,-4.0062,0;-1.0593,-5.5323,0;-1.3001,.2469,0;1.3001,.2469,0;3.1191,-2.2051,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7565,-2.3,0;5.4216,-2.2269,0;6.0895,-1.6201,0;6.2257,-.9649,0;-5.7876,-4.3636,0;-6.7004,-4.7719,0;-6.4481,-4.1113,0;-6.8271,-5.9974,0;-6.0171,-6.5838,0;-6.7153,-6.6956,0;-4.7896,-5.086,0;-4.8924,-6.0807,0;-3.8977,-6.1836,0;-3.7949,-5.1889,0;-1.2864,-1.4304,0;7.1238,1.0084,0;
Duplicates	ChEBI39733_p0_t0;ChEBI131881_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39733_p0_t0.sdf