CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183782_s0_p7 (98569)

Formula C₂₄H₃₁N₂O₂

MW 379.52

InChIKey OHJNHKUFSKAANI-LFGPPIDANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.0578

PSA 33.98

MR 118.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.06845

PM7_Total_Energy_ev -4322.33364

PM7_Electronic_Energy_ev -38260.12538

PM7_Dipole_Debye 11.40213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.381

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 414.66

PM7_COSMO_Volue_cubic_ang 492.01

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.381

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -7.613

PM7_Electronigativity_ev 7.613

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 7.690786756900212

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3)C(=O)C4CCCO4

Canonical_SMILES O=C(N(c1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC24H31N2O2/h25H/q+1

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/p+1/t23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.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;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.4496,-1.2141,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI183782_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.sdf

Formula	C₂₄H₃₁N₂O₂
MW	379.52
InChIKey	OHJNHKUFSKAANI-LFGPPIDANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.0578
PSA	33.98
MR	118.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.06845
PM7_Total_Energy_ev	-4322.33364
PM7_Electronic_Energy_ev	-38260.12538
PM7_Dipole_Debye	11.40213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.381
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	414.66
PM7_COSMO_Volue_cubic_ang	492.01
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.381
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-7.613
PM7_Electronigativity_ev	7.613
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	7.690786756900212
OPENEYE_Name	(2~{R})-~{N}-phenyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]tetrahydrofuran-2-carboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3)C(=O)C4CCCO4
Canonical_SMILES	O=C(N(c1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC24H31N2O2/h25H/q+1
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/p+1/t23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.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;;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.4496,-1.2141,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI183782_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183782_s0_p7.sdf