CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12504_p0 (10266)

Formula C₂₇H₃₅N₅O₂

MW 461.61

InChIKey BNVPFDRNGHMRJS-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 6.04638

PSA 103.69

MR 134.34

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.3373

PM7_Total_Energy_ev -5310.52536

PM7_Electronic_Energy_ev -51666.662

PM7_Dipole_Debye 0.47486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 487.84

PM7_COSMO_Volue_cubic_ang 591.99

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.433613076133008

OPENEYE_Name 5-cyano-~{N}-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyltetrahydropyran-4-yl)-3-pyridyl]-1~{H}-imidazole-2-carboxamide

SMILES C(#N)c1cnc([nH]1)C(=O)Nc2ccc(nc2C3=CCC(CC3)(C)C)C4CC(OC(C4)(C)C)(C)C

Canonical_SMILES N#Cc1cnc([nH]1)C(=O)Nc1ccc(nc1C1=CCC(CC1)(C)C)C1CC(C)(C)OC(C1)(C)C

InChI 1/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)/f/h30,32H

InChI_3D 1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)

AuxInfo 1/1/N:22,23,24,25,26,27,3,2,10,14,13,15,16,17,1,4,11,18,5,8,6,7,9,12,19,20,21,28,29,31,30,32,33,34/E:(1,2)(3,4,5,6)(13,14)(26,27)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;s2;d6;s3;;;s7d10;s9;s10;s11;s14;;;s8s16s17;s13s15;s16;s17;s19;s19;s20;s20;s21;s21;t1;s4d9;s7d8;s5s9;s6s12;d12;s20s21;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:5.8237,-2.1207,0;;-.8675,.4975,0;4.3288,-3.0881,0;4.8289,-2.2221,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;3.2456,-1.881,0;2.5981,1.4951,0;1.735,2.0001,0;2.3803,-1.3797,0;3.4701,1.9951,0;1.735,3.0002,0;2.6071,3.5002,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-2.3856,2.3732,0;3.479,3.0002,0;-3.7191,3.4834,0;-2.0911,4.0832,0;5.2009,2.6878,0;4.0792,4.6441,0;-5.2295,2.5995,0;-4.8545,4.8151,0;-2.0911,5.8332,0;-.3683,4.3904,0;6.8186,-2.0193,0;3.3498,-2.8772,0;0,2.0104,0;4.1642,-1.4746,0;2.3818,-.3797,0;1.5136,-1.8784,0;-3.0806,4.2597,0;0,-.5,0;-1.3001,.2469,0;4.5315,-3.5451,0;2.5959,.9951,0;3.6388,1.5244,0;3.9631,2.0785,0;1.565,3.4704,0;1.2426,2.9139,0;2.9281,3.8835,0;2.286,3.8835,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-2.5543,1.9025,0;5.1117,2.1959,0;5.2902,3.1798,0;5.6929,2.5986,0;4.5488,4.4726,0;3.6095,4.8155,0;4.2506,5.1138,0;-4.9769,2.1679,0;-5.482,3.031,0;-5.661,2.3469,0;-5.235,4.4907,0;-4.474,5.1395,0;-5.1789,5.1956,0;-2.5911,5.8332,0;-1.5911,5.8332,0;-2.0911,6.3332,0;-.4561,4.8827,0;-.2805,3.8982,0;.124,4.4782,0;4.2703,-.986,0;2.8151,-.1303,0;

Duplicates DB12504_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.sdf

Formula	C₂₇H₃₅N₅O₂
MW	461.61
InChIKey	BNVPFDRNGHMRJS-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	6.04638
PSA	103.69
MR	134.34
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.3373
PM7_Total_Energy_ev	-5310.52536
PM7_Electronic_Energy_ev	-51666.662
PM7_Dipole_Debye	0.47486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	487.84
PM7_COSMO_Volue_cubic_ang	591.99
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.433613076133008
OPENEYE_Name	5-cyano-~{N}-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyltetrahydropyran-4-yl)-3-pyridyl]-1~{H}-imidazole-2-carboxamide
SMILES	C(#N)c1cnc([nH]1)C(=O)Nc2ccc(nc2C3=CCC(CC3)(C)C)C4CC(OC(C4)(C)C)(C)C
Canonical_SMILES	N#Cc1cnc([nH]1)C(=O)Nc1ccc(nc1C1=CCC(CC1)(C)C)C1CC(C)(C)OC(C1)(C)C
InChI	1/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)/f/h30,32H
InChI_3D	1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
AuxInfo	1/1/N:22,23,24,25,26,27,3,2,10,14,13,15,16,17,1,4,11,18,5,8,6,7,9,12,19,20,21,28,29,31,30,32,33,34/E:(1,2)(3,4,5,6)(13,14)(26,27)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;s2;d6;s3;;;s7d10;s9;s10;s11;s14;;;s8s16s17;s13s15;s16;s17;s19;s19;s20;s20;s21;s21;t1;s4d9;s7d8;s5s9;s6s12;d12;s20s21;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:5.8237,-2.1207,0;;-.8675,.4975,0;4.3288,-3.0881,0;4.8289,-2.2221,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;3.2456,-1.881,0;2.5981,1.4951,0;1.735,2.0001,0;2.3803,-1.3797,0;3.4701,1.9951,0;1.735,3.0002,0;2.6071,3.5002,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-2.3856,2.3732,0;3.479,3.0002,0;-3.7191,3.4834,0;-2.0911,4.0832,0;5.2009,2.6878,0;4.0792,4.6441,0;-5.2295,2.5995,0;-4.8545,4.8151,0;-2.0911,5.8332,0;-.3683,4.3904,0;6.8186,-2.0193,0;3.3498,-2.8772,0;0,2.0104,0;4.1642,-1.4746,0;2.3818,-.3797,0;1.5136,-1.8784,0;-3.0806,4.2597,0;0,-.5,0;-1.3001,.2469,0;4.5315,-3.5451,0;2.5959,.9951,0;3.6388,1.5244,0;3.9631,2.0785,0;1.565,3.4704,0;1.2426,2.9139,0;2.9281,3.8835,0;2.286,3.8835,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-2.5543,1.9025,0;5.1117,2.1959,0;5.2902,3.1798,0;5.6929,2.5986,0;4.5488,4.4726,0;3.6095,4.8155,0;4.2506,5.1138,0;-4.9769,2.1679,0;-5.482,3.031,0;-5.661,2.3469,0;-5.235,4.4907,0;-4.474,5.1395,0;-5.1789,5.1956,0;-2.5911,5.8332,0;-1.5911,5.8332,0;-2.0911,6.3332,0;-.4561,4.8827,0;-.2805,3.8982,0;.124,4.4782,0;4.2703,-.986,0;2.8151,-.1303,0;
Duplicates	DB12504_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12504_p0.sdf