CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00561_s0_p0 (603)

Formula C₂₄H₃₀N₂O₂

MW 378.51

InChIKey XFDJYSQDBULQSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

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 3.2

logP 3.0491

PSA 32.78

MR 119.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.46011

PM7_Total_Energy_ev -4315.00354

PM7_Electronic_Energy_ev -39571.53884

PM7_Dipole_Debye 3.1733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 400.22

PM7_COSMO_Volue_cubic_ang 484.36

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.1681745314041434

OPENEYE_Name (4~{S})-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-pyrrolidin-2-one

SMILES c1ccc(cc1)C2(C(=O)N(CC2CCN3CCOCC3)CC)c4ccccc4

Canonical_SMILES CCN1C[C@H](C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1

InChI 1/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3

InChI_3D 1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:21,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,17,18,16,11,12,19,13,20,26,25,27,28/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s14;s15;s16;s11s12s13s19;;s19;s21;s22;s13s16s23;s14s15s24;d13;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.6528,-4.0621,0;2.6063,-8.6623,0;4.4484,-5.0411,0;3.9111,-3.3914,0;1.6115,-8.5605,0;3.1966,-7.855,0;3.4927,-5.3524,0;2.9553,-3.7027,0;1.2028,-7.6422,0;2.7879,-6.9367,0;2.7413,-4.6848,0;1.7889,-6.8256,0;.2108,-5.7259,0;;1.735,0,0;-.1285,-4.142,0;0,1.0052,0;1.735,1.0052,0;.8675,-4.2475,0;1.0773,-5.2268,0;-2.491,-5.4822,0;.8675,-2.4975,0;-1.5135,-5.2712,0;.8675,-1.4975,0;-.536,-5.0602,0;.8675,-.4975,0;.1083,-6.7206,0;.8675,1.5129,0;5.1282,-3.9073,0;2.8096,-9.1191,0;4.8207,-5.3748,0;4.0154,-2.9024,0;1.3181,-8.9654,0;3.6938,-7.9081,0;3.3905,-5.8418,0;2.5845,-3.3673,0;.7053,-7.5913,0;3.083,-6.5331,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.6041,-3.9878,0;-.0245,-3.6529,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3647,-4.1948,0;-2.5965,-4.9935,0;-2.3855,-5.9709,0;-2.9797,-5.5877,0;.3675,-2.4975,0;1.3675,-2.4975,0;-1.619,-4.7825,0;-1.408,-5.76,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates DB00561_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.sdf

Formula	C₂₄H₃₀N₂O₂
MW	378.51
InChIKey	XFDJYSQDBULQSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
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	3.2
logP	3.0491
PSA	32.78
MR	119.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.46011
PM7_Total_Energy_ev	-4315.00354
PM7_Electronic_Energy_ev	-39571.53884
PM7_Dipole_Debye	3.1733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	400.22
PM7_COSMO_Volue_cubic_ang	484.36
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.1681745314041434
OPENEYE_Name	(4~{S})-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-pyrrolidin-2-one
SMILES	c1ccc(cc1)C2(C(=O)N(CC2CCN3CCOCC3)CC)c4ccccc4
Canonical_SMILES	CCN1C[C@H](C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChI	1/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
InChI_3D	1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:21,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,17,18,16,11,12,19,13,20,26,25,27,28/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s14;s15;s16;s11s12s13s19;;s19;s21;s22;s13s16s23;s14s15s24;d13;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.6528,-4.0621,0;2.6063,-8.6623,0;4.4484,-5.0411,0;3.9111,-3.3914,0;1.6115,-8.5605,0;3.1966,-7.855,0;3.4927,-5.3524,0;2.9553,-3.7027,0;1.2028,-7.6422,0;2.7879,-6.9367,0;2.7413,-4.6848,0;1.7889,-6.8256,0;.2108,-5.7259,0;;1.735,0,0;-.1285,-4.142,0;0,1.0052,0;1.735,1.0052,0;.8675,-4.2475,0;1.0773,-5.2268,0;-2.491,-5.4822,0;.8675,-2.4975,0;-1.5135,-5.2712,0;.8675,-1.4975,0;-.536,-5.0602,0;.8675,-.4975,0;.1083,-6.7206,0;.8675,1.5129,0;5.1282,-3.9073,0;2.8096,-9.1191,0;4.8207,-5.3748,0;4.0154,-2.9024,0;1.3181,-8.9654,0;3.6938,-7.9081,0;3.3905,-5.8418,0;2.5845,-3.3673,0;.7053,-7.5913,0;3.083,-6.5331,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.6041,-3.9878,0;-.0245,-3.6529,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3647,-4.1948,0;-2.5965,-4.9935,0;-2.3855,-5.9709,0;-2.9797,-5.5877,0;.3675,-2.4975,0;1.3675,-2.4975,0;-1.619,-4.7825,0;-1.408,-5.76,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	DB00561_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p0.sdf