CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102984_s0_p7 (3089)

Formula C₂₂H₂₇N₂O

MW 335.47

InChIKey JUQYDUYFGBPURU-XITXTRORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 5.02068

PSA 37.46

MR 107.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.19621

PM7_Total_Energy_ev -3727.51142

PM7_Electronic_Energy_ev -30674.98607

PM7_Dipole_Debye 22.6044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.519

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 380.72

PM7_COSMO_Volue_cubic_ang 446.98

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.519

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -7.4575

PM7_Electronigativity_ev 7.4575

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 6.846522990274529

OPENEYE_Name 4-[4-[3-[(1~{R},2~{R})-2-methylpiperidin-1-ium-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCCCC3C

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCC[N@H+]1CCCC[C@H]1C

InChI 1/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/p+1/fC22H27N2O/h24H/q+1

InChI_3D 1S/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:19,14,15,20,16,2,3,4,5,6,7,8,9,17,21,22,1,18,10,11,12,13,23,24,25/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s18;;s20;s20;t1;s17s18s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL102984_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.sdf

Formula	C₂₂H₂₇N₂O
MW	335.47
InChIKey	JUQYDUYFGBPURU-XITXTRORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	5.02068
PSA	37.46
MR	107.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.19621
PM7_Total_Energy_ev	-3727.51142
PM7_Electronic_Energy_ev	-30674.98607
PM7_Dipole_Debye	22.6044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.519
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	380.72
PM7_COSMO_Volue_cubic_ang	446.98
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.519
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-7.4575
PM7_Electronigativity_ev	7.4575
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	6.846522990274529
OPENEYE_Name	4-[4-[3-[(1~{R},2~{R})-2-methylpiperidin-1-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCCCC3C
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCC[N@H+]1CCCC[C@H]1C
InChI	1/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/p+1/fC22H27N2O/h24H/q+1
InChI_3D	1S/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:19,14,15,20,16,2,3,4,5,6,7,8,9,17,21,22,1,18,10,11,12,13,23,24,25/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s18;;s20;s20;t1;s17s18s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL102984_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p7.sdf