CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183782_s0_p0 (98568)

Formula C₂₄H₃₀N₂O₂

MW 378.51

InChIKey OHJNHKUFSKAANI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.8436

PSA 32.78

MR 117.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.45727

PM7_Total_Energy_ev -4315.02324

PM7_Electronic_Energy_ev -37802.76784

PM7_Dipole_Debye 5.51101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 410.07

PM7_COSMO_Volue_cubic_ang 485.86

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.0902102645263394

OPENEYE_Name (2~{R})-~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]tetrahydrofuran-2-carboxamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)C4CCCO4

Canonical_SMILES O=C(N(c1ccccc1)C1CCN(CC1)CCc1ccccc1)[C@H]1CCCO1

InChI 1/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2

InChI_3D 1S/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2/t23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,14,7,8,9,10,15,23,16,17,24,18,19,20,11,12,22,21,13,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s14;s13s15;s16s17;s11;s23;s18s19s24;s12s13s22;d13;s20s21;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;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;4.2078,-2.6479,0;3.2211,-2.8198,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3464,-1.6576,0;2.7506,-1.9356,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.4496,-1.2141,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;4.2421,-3.1467,0;4.7075,-2.6655,0;2.7575,-3.0069,0;3.3584,-3.3006,0;-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;4.8313,-1.7793,0;4.519,-1.1883,0;2.336,-2.2151,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI183782_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.sdf

Formula	C₂₄H₃₀N₂O₂
MW	378.51
InChIKey	OHJNHKUFSKAANI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.8436
PSA	32.78
MR	117.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.45727
PM7_Total_Energy_ev	-4315.02324
PM7_Electronic_Energy_ev	-37802.76784
PM7_Dipole_Debye	5.51101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	410.07
PM7_COSMO_Volue_cubic_ang	485.86
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.0902102645263394
OPENEYE_Name	(2~{R})-~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]tetrahydrofuran-2-carboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)C4CCCO4
Canonical_SMILES	O=C(N(c1ccccc1)C1CCN(CC1)CCc1ccccc1)[C@H]1CCCO1
InChI	1/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2
InChI_3D	1S/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2/t23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,14,7,8,9,10,15,23,16,17,24,18,19,20,11,12,22,21,13,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s14;s13s15;s16s17;s11;s23;s18s19s24;s12s13s22;d13;s20s21;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;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;4.2078,-2.6479,0;3.2211,-2.8198,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3464,-1.6576,0;2.7506,-1.9356,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.4496,-1.2141,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;4.2421,-3.1467,0;4.7075,-2.6655,0;2.7575,-3.0069,0;3.3584,-3.3006,0;-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;4.8313,-1.7793,0;4.519,-1.1883,0;2.336,-2.2151,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI183782_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p0.sdf