CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192526_p7 (2534919)

Formula C₂₇H₃₇N₂O

MW 405.6

InChIKey PIWYKBWLGVWNFE-SMQSJEQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 5.81

logP 5.4547

PSA 24.75

MR 129.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.06298

PM7_Total_Energy_ev -4478.03549

PM7_Electronic_Energy_ev -43039.30913

PM7_Dipole_Debye 7.74477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.991

PM7_LUMO_Energy_ev -3.372

PM7_COSMO_Area_square_ang 446.46

PM7_COSMO_Volue_cubic_ang 545.5

PM7_Electron_Affinity_ev 3.372

PM7_Ionization_Energy_ev 11.991

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 6.845973111729899

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]cyclohexanecarboxamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)C3CCCCC3)Cc4ccccc4

Canonical_SMILES O=C(N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1)C1CCCCC1

InChI 1/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/p+1/fC27H37N2O/h28H/q+1

InChI_3D 1S/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/p+1

AuxInfo 1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,25,19,20,27,21,22,26,11,12,23,24,13,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;s13s17s18;s19s20;s11;s12;s25;s21s22s27;s13s24s26;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.7114,6.4158,0;-.2517,-5.1089,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7338,-4.939,0;-.896,-4.3441,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.0785,-3.9948,0;-.5513,-3.3998,0;-2.4161,4.8783,0;.4377,-3.2204,0;2.1086,-1.169,0;5.2123,-2.8578,0;4.8721,-1.9174,0;4.5725,-3.6263,0;3.882,-1.7438,0;3.5824,-3.4528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2321,-2.5106,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.4232,-5.5786,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.5713,-3.9099,0;-.8734,-3.0174,0;5.5345,-3.2401,0;5.6453,-2.6077,0;5.3646,-1.831,0;4.8721,-1.4174,0;4.4024,-4.0965,0;5.0063,-3.8751,0;4.0535,-1.2741,0;3.4497,-1.4926,0;3.0905,-3.542,0;3.5839,-3.9528,0;-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;2.7999,-2.7619,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5192526_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.sdf

Formula	C₂₇H₃₇N₂O
MW	405.6
InChIKey	PIWYKBWLGVWNFE-SMQSJEQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	5.81
logP	5.4547
PSA	24.75
MR	129.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.06298
PM7_Total_Energy_ev	-4478.03549
PM7_Electronic_Energy_ev	-43039.30913
PM7_Dipole_Debye	7.74477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.991
PM7_LUMO_Energy_ev	-3.372
PM7_COSMO_Area_square_ang	446.46
PM7_COSMO_Volue_cubic_ang	545.5
PM7_Electron_Affinity_ev	3.372
PM7_Ionization_Energy_ev	11.991
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	6.845973111729899
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]cyclohexanecarboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)C3CCCCC3)Cc4ccccc4
Canonical_SMILES	O=C(N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1)C1CCCCC1
InChI	1/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/p+1/fC27H37N2O/h28H/q+1
InChI_3D	1S/C27H36N2O/c30-27(25-14-8-3-9-15-25)29(22-24-12-6-2-7-13-24)26-17-20-28(21-18-26)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/p+1
AuxInfo	1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,25,19,20,27,21,22,26,11,12,23,24,13,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s19;s20;s13s17s18;s19s20;s11;s12;s25;s21s22s27;s13s24s26;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.7114,6.4158,0;-.2517,-5.1089,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7338,-4.939,0;-.896,-4.3441,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.0785,-3.9948,0;-.5513,-3.3998,0;-2.4161,4.8783,0;.4377,-3.2204,0;2.1086,-1.169,0;5.2123,-2.8578,0;4.8721,-1.9174,0;4.5725,-3.6263,0;3.882,-1.7438,0;3.5824,-3.4528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2321,-2.5106,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.4232,-5.5786,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.5713,-3.9099,0;-.8734,-3.0174,0;5.5345,-3.2401,0;5.6453,-2.6077,0;5.3646,-1.831,0;4.8721,-1.4174,0;4.4024,-4.0965,0;5.0063,-3.8751,0;4.0535,-1.2741,0;3.4497,-1.4926,0;3.0905,-3.542,0;3.5839,-3.9528,0;-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;2.7999,-2.7619,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5192526_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192526_p7.sdf