CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00561_s0_p7 (604)

Formula C₂₄H₃₁N₂O₂

MW 379.52

InChIKey XFDJYSQDBULQSI-LFGPPIDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

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 3.2

logP 3.2633

PSA 33.98

MR 120.297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.38392

PM7_Total_Energy_ev -4322.0815

PM7_Electronic_Energy_ev -40073.95038

PM7_Dipole_Debye 17.9717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 400.58

PM7_COSMO_Volue_cubic_ang 490.73

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.812

PM7_Electronigativity_ev 7.812

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 8.282755700325733

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

SMILES c1ccc(cc1)C2(C(=O)N(CC2CC[NH+]3CCOCC3)CC)c4ccccc4

Canonical_SMILES CCN1C[C@H](C(C1=O)(c1ccccc1)c1ccccc1)CC[NH+]1CCOCC1

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/p+1/fC24H31N2O2/h25H/q+1

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/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.9994,-6.2357,0;-3.5231,-8.4486,0;.2142,-6.855,0;.8614,-5.2452,0;-4.2205,-7.7318,0;-2.5523,-8.2086,0;-.7185,-6.48,0;-.0713,-4.8703,0;-3.9442,-6.7653,0;-2.276,-7.2422,0;-.8659,-5.4858,0;-2.9706,-6.5156,0;-3.4743,-4.6593,0;;1.735,0,0;-2.7176,-3.2271,0;0,1.0052,0;1.735,1.0052,0;-2.0217,-3.9475,0;-2.4896,-4.833,0;-5.3893,-2.7378,0;-.8981,-2.6058,0;-4.5044,-3.2037,0;-.2561,-1.8392,0;-3.6195,-3.6695,0;.8675,-.4975,0;-4.1916,-5.3561,0;.8675,1.5129,0;1.4633,-6.4222,0;-3.6605,-8.9293,0;.2853,-7.3499,0;1.2553,-4.9373,0;-4.7053,-7.8539,0;-2.2052,-8.5685,0;-1.111,-6.7897,0;-.1402,-4.3751,0;-4.2929,-6.407,0;-1.7906,-7.1222,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.9832,-2.8035,0;-2.3238,-2.919,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.6067,-4.2264,0;-5.6222,-3.1802,0;-5.1563,-2.2954,0;-5.8317,-2.5049,0;-1.2815,-2.2848,0;-.5148,-2.9269,0;-4.2715,-2.7612,0;-4.7373,-3.6461,0;-.6394,-1.5181,0;.1273,-2.1602,0;1.1885,-.8808,0;

Duplicates DB00561_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.sdf

Formula	C₂₄H₃₁N₂O₂
MW	379.52
InChIKey	XFDJYSQDBULQSI-LFGPPIDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
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	3.2
logP	3.2633
PSA	33.98
MR	120.297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.38392
PM7_Total_Energy_ev	-4322.0815
PM7_Electronic_Energy_ev	-40073.95038
PM7_Dipole_Debye	17.9717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	400.58
PM7_COSMO_Volue_cubic_ang	490.73
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.812
PM7_Electronigativity_ev	7.812
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	8.282755700325733
OPENEYE_Name	(4~{S})-1-ethyl-4-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenyl-pyrrolidin-2-one
SMILES	c1ccc(cc1)C2(C(=O)N(CC2CC[NH+]3CCOCC3)CC)c4ccccc4
Canonical_SMILES	CCN1C[C@H](C(C1=O)(c1ccccc1)c1ccccc1)CC[NH+]1CCOCC1
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/p+1/fC24H31N2O2/h25H/q+1
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/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.9994,-6.2357,0;-3.5231,-8.4486,0;.2142,-6.855,0;.8614,-5.2452,0;-4.2205,-7.7318,0;-2.5523,-8.2086,0;-.7185,-6.48,0;-.0713,-4.8703,0;-3.9442,-6.7653,0;-2.276,-7.2422,0;-.8659,-5.4858,0;-2.9706,-6.5156,0;-3.4743,-4.6593,0;;1.735,0,0;-2.7176,-3.2271,0;0,1.0052,0;1.735,1.0052,0;-2.0217,-3.9475,0;-2.4896,-4.833,0;-5.3893,-2.7378,0;-.8981,-2.6058,0;-4.5044,-3.2037,0;-.2561,-1.8392,0;-3.6195,-3.6695,0;.8675,-.4975,0;-4.1916,-5.3561,0;.8675,1.5129,0;1.4633,-6.4222,0;-3.6605,-8.9293,0;.2853,-7.3499,0;1.2553,-4.9373,0;-4.7053,-7.8539,0;-2.2052,-8.5685,0;-1.111,-6.7897,0;-.1402,-4.3751,0;-4.2929,-6.407,0;-1.7906,-7.1222,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.9832,-2.8035,0;-2.3238,-2.919,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.6067,-4.2264,0;-5.6222,-3.1802,0;-5.1563,-2.2954,0;-5.8317,-2.5049,0;-1.2815,-2.2848,0;-.5148,-2.9269,0;-4.2715,-2.7612,0;-4.7373,-3.6461,0;-.6394,-1.5181,0;.1273,-2.1602,0;1.1885,-.8808,0;
Duplicates	DB00561_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00561_s0_p7.sdf