CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187961_p0 (2529898)

Formula C₂₄H₃₀N₂O

MW 362.51

InChIKey QLRMCBOEBNBVTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.0702

PSA 23.55

MR 114.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.17875

PM7_Total_Energy_ev -4019.43131

PM7_Electronic_Energy_ev -34989.17552

PM7_Dipole_Debye 5.11929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 410.38

PM7_COSMO_Volue_cubic_ang 483.82

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.1690331701851635

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]cyclopropanecarboxamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)C3CC3)Cc4ccccc4

Canonical_SMILES O=C(N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1)C1CC1

InChI 1/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2

InChI_3D 1S/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,14,15,22,16,17,24,18,19,23,11,12,20,21,13,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s13s14s15;s16s17;s11;s12;s22;s18s19s24;s13s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-.2517,-5.1089,0;.8675,6.5233,0;-.8675,6.5233,0;.7338,-4.939,0;-.896,-4.3441,0;.8675,5.5181,0;-.8675,5.5181,0;1.0785,-3.9948,0;-.5513,-3.3998,0;0,5.0104,0;.4377,-3.2204,0;2.1086,-1.169,0;3.6191,-1.4362,0;3.6185,-2.4362,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,-1.9356,0;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.4232,-5.5786,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.5713,-3.9099,0;-.8734,-3.0174,0;4.1116,-1.3498,0;3.4487,-.9661,0;3.4475,-2.906,0;4.1109,-2.5231,0;-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;2.4291,-2.3186,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5187961_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.sdf

Formula	C₂₄H₃₀N₂O
MW	362.51
InChIKey	QLRMCBOEBNBVTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.0702
PSA	23.55
MR	114.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.17875
PM7_Total_Energy_ev	-4019.43131
PM7_Electronic_Energy_ev	-34989.17552
PM7_Dipole_Debye	5.11929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	410.38
PM7_COSMO_Volue_cubic_ang	483.82
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.1690331701851635
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]cyclopropanecarboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)C3CC3)Cc4ccccc4
Canonical_SMILES	O=C(N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1)C1CC1
InChI	1/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2
InChI_3D	1S/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,14,15,22,16,17,24,18,19,23,11,12,20,21,13,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s13s14s15;s16s17;s11;s12;s22;s18s19s24;s13s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-.2517,-5.1089,0;.8675,6.5233,0;-.8675,6.5233,0;.7338,-4.939,0;-.896,-4.3441,0;.8675,5.5181,0;-.8675,5.5181,0;1.0785,-3.9948,0;-.5513,-3.3998,0;0,5.0104,0;.4377,-3.2204,0;2.1086,-1.169,0;3.6191,-1.4362,0;3.6185,-2.4362,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,-1.9356,0;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.4232,-5.5786,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.5713,-3.9099,0;-.8734,-3.0174,0;4.1116,-1.3498,0;3.4487,-.9661,0;3.4475,-2.906,0;4.1109,-2.5231,0;-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;2.4291,-2.3186,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5187961_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p0.sdf