CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17140_p0 (13369)

Formula C₂₆H₃₂N₆O₂

MW 460.58

InChIKey GUBJNPWVIUFSTR-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.76958

PSA 105.12

MR 135.937

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.37631

PM7_Total_Energy_ev -5332.46373

PM7_Electronic_Energy_ev -49041.3695

PM7_Dipole_Debye 7.0195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 485.67

PM7_COSMO_Volue_cubic_ang 575.27

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.01417307197116

OPENEYE_Name 4-cyano-~{N}-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]-4-piperidyl]phenyl]-1~{H}-imidazole-2-carboxamide

SMILES C(#N)c1c[nH]c(n1)C(=O)Nc2ccc(cc2C3=CCCCC3)C4CCN(CC4)C(=O)CN(C)C

Canonical_SMILES N#Cc1c[nH]c(n1)C(=O)Nc1ccc(cc1C1=CCCCC1)C1CCN(CC1)C(=O)CN(C)C

InChI 1/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)/f/h28,30H

InChI_3D 1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)

AuxInfo 1/1/N:24,25,17,15,18,11,16,2,3,19,20,21,22,4,1,5,26,23,12,8,6,7,9,14,10,13,27,29,28,31,32,30,34,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4;s2d4;s3d7;;;s7d11;s10;;s11;s12;s15;s16s17;;;s19;s20;s8s19s20;;;s14;t1;s6d10;s5s10;s14s21s22;s9s13;s24s25s26;d13;d14;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s31;/rC:7.0283,-5.3469,0;2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;5.2907,-5.7451,0;6.0582,-5.104,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;4.6834,-4.2436,0;-.1669,-4.864,0;.8183,-4.6928,0;4.0414,-3.4769,0;0,3.0104,0;-.5167,-5.8009,0;1.4603,-5.4663,0;.1253,-6.5744,0;1.117,-6.411,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,5.0104,0;2.5981,3.5104,0;.866,3.5104,0;7.9983,-5.5897,0;5.6827,-4.1757,0;4.4404,-5.2182,0;0,2.0104,0;3.0564,-3.6496,0;1.7321,4.0104,0;4.3843,-2.5376,0;-.866,3.5104,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;5.3259,-6.2438,0;-.4863,-4.4793,0;-.8405,-6.1819,0;-.9479,-5.5477,0;1.783,-5.0844,0;1.893,-5.7169,0;.2919,-7.0458,0;-.3096,-6.8212,0;1.6091,-6.4995,0;1.1134,-6.911,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.2321,5.0104,0;2.2321,5.0104,0;1.7321,5.5104,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;.616,3.9434,0;1.116,3.0774,0;3.9772,-5.4064,0;2.8849,-4.1193,0;

Duplicates DB17140_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.sdf

Formula	C₂₆H₃₂N₆O₂
MW	460.58
InChIKey	GUBJNPWVIUFSTR-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.76958
PSA	105.12
MR	135.937
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.37631
PM7_Total_Energy_ev	-5332.46373
PM7_Electronic_Energy_ev	-49041.3695
PM7_Dipole_Debye	7.0195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	485.67
PM7_COSMO_Volue_cubic_ang	575.27
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.01417307197116
OPENEYE_Name	4-cyano-~{N}-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]-4-piperidyl]phenyl]-1~{H}-imidazole-2-carboxamide
SMILES	C(#N)c1c[nH]c(n1)C(=O)Nc2ccc(cc2C3=CCCCC3)C4CCN(CC4)C(=O)CN(C)C
Canonical_SMILES	N#Cc1c[nH]c(n1)C(=O)Nc1ccc(cc1C1=CCCCC1)C1CCN(CC1)C(=O)CN(C)C
InChI	1/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)/f/h28,30H
InChI_3D	1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)
AuxInfo	1/1/N:24,25,17,15,18,11,16,2,3,19,20,21,22,4,1,5,26,23,12,8,6,7,9,14,10,13,27,29,28,31,32,30,34,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4;s2d4;s3d7;;;s7d11;s10;;s11;s12;s15;s16s17;;;s19;s20;s8s19s20;;;s14;t1;s6d10;s5s10;s14s21s22;s9s13;s24s25s26;d13;d14;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s31;/rC:7.0283,-5.3469,0;2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;5.2907,-5.7451,0;6.0582,-5.104,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;4.6834,-4.2436,0;-.1669,-4.864,0;.8183,-4.6928,0;4.0414,-3.4769,0;0,3.0104,0;-.5167,-5.8009,0;1.4603,-5.4663,0;.1253,-6.5744,0;1.117,-6.411,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,5.0104,0;2.5981,3.5104,0;.866,3.5104,0;7.9983,-5.5897,0;5.6827,-4.1757,0;4.4404,-5.2182,0;0,2.0104,0;3.0564,-3.6496,0;1.7321,4.0104,0;4.3843,-2.5376,0;-.866,3.5104,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;5.3259,-6.2438,0;-.4863,-4.4793,0;-.8405,-6.1819,0;-.9479,-5.5477,0;1.783,-5.0844,0;1.893,-5.7169,0;.2919,-7.0458,0;-.3096,-6.8212,0;1.6091,-6.4995,0;1.1134,-6.911,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.2321,5.0104,0;2.2321,5.0104,0;1.7321,5.5104,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;.616,3.9434,0;1.116,3.0774,0;3.9772,-5.4064,0;2.8849,-4.1193,0;
Duplicates	DB17140_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17140_p0.sdf