CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01529_p7 (1736)

Formula C₂₅H₃₃N₂O₂

MW 393.55

InChIKey INUNXTSAACVKJS-BGZCJMBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

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 3.7

logP 3.6534

PSA 33.98

MR 125.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.70404

PM7_Total_Energy_ev -4471.73423

PM7_Electronic_Energy_ev -43845.46905

PM7_Dipole_Debye 11.5662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 399.45

PM7_COSMO_Volue_cubic_ang 511.17

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 7.672921321091558

OPENEYE_Name (3~{S})-3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N3CCCC3)C(C)C[NH+]4CCOCC4

Canonical_SMILES C[C@@H](C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1

InChI 1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/p+1/fC25H33N2O2/h26H/q+1

InChI_3D 1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,14,15,7,8,9,10,16,17,18,19,20,21,23,24,11,12,13,25,27,26,28,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s18;s19;;;s22s23;s11s12s13s24;s13s16s17;s18s19s23;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;s21;s22;s22;s22;s23;s23;s24;s27;/rC:6.1581,-.9581,0;5.6895,-6.2555,0;6.3337,-1.9426,0;5.2198,-.6125,0;4.705,-6.431,0;6.0352,-5.3171,0;5.5631,-2.588,0;4.4491,-1.2579,0;4.0596,-5.6604,0;5.3898,-4.5464,0;4.6168,-2.2489,0;4.3988,-4.7142,0;2.5085,-4.0145,0;-.7563,-3.3583,0;-.4143,-2.417,0;.0337,-3.9714,0;.5868,-2.449,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.8665,-3.2479,0;1.9911,-1.8392,0;2.6331,-2.6058,0;3.2752,-3.3725,0;.8646,-3.4144,0;.8675,-.4975,0;2.6812,-4.9995,0;.8675,1.5129,0;6.5415,-.6371,0;6.0106,-6.6388,0;6.8036,-2.1134,0;5.1341,-.1199,0;4.5342,-6.901,0;6.5278,-5.2314,0;5.6509,-3.0803,0;3.9799,-1.085,0;3.5674,-5.7482,0;5.5627,-4.0772,0;-1.206,-3.1398,0;-1.0202,-3.783,0;-.3457,-1.9217,0;-.8996,-2.2967,0;-.3133,-4.3315,0;.3547,-4.3547,0;1.0791,-2.3614,0;.5508,-1.9503,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.5454,-2.8645,0;2.1875,-3.6312,0;1.4831,-3.5689,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;.5465,-.8808,0;

Duplicates DB01529_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.sdf

Formula	C₂₅H₃₃N₂O₂
MW	393.55
InChIKey	INUNXTSAACVKJS-BGZCJMBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
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	3.7
logP	3.6534
PSA	33.98
MR	125.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.70404
PM7_Total_Energy_ev	-4471.73423
PM7_Electronic_Energy_ev	-43845.46905
PM7_Dipole_Debye	11.5662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	399.45
PM7_COSMO_Volue_cubic_ang	511.17
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	7.672921321091558
OPENEYE_Name	(3~{S})-3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenyl-1-pyrrolidin-1-yl-butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N3CCCC3)C(C)C[NH+]4CCOCC4
Canonical_SMILES	C[C@@H](C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1
InChI	1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/p+1/fC25H33N2O2/h26H/q+1
InChI_3D	1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,14,15,7,8,9,10,16,17,18,19,20,21,23,24,11,12,13,25,27,26,28,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s18;s19;;;s22s23;s11s12s13s24;s13s16s17;s18s19s23;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;s21;s22;s22;s22;s23;s23;s24;s27;/rC:6.1581,-.9581,0;5.6895,-6.2555,0;6.3337,-1.9426,0;5.2198,-.6125,0;4.705,-6.431,0;6.0352,-5.3171,0;5.5631,-2.588,0;4.4491,-1.2579,0;4.0596,-5.6604,0;5.3898,-4.5464,0;4.6168,-2.2489,0;4.3988,-4.7142,0;2.5085,-4.0145,0;-.7563,-3.3583,0;-.4143,-2.417,0;.0337,-3.9714,0;.5868,-2.449,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.8665,-3.2479,0;1.9911,-1.8392,0;2.6331,-2.6058,0;3.2752,-3.3725,0;.8646,-3.4144,0;.8675,-.4975,0;2.6812,-4.9995,0;.8675,1.5129,0;6.5415,-.6371,0;6.0106,-6.6388,0;6.8036,-2.1134,0;5.1341,-.1199,0;4.5342,-6.901,0;6.5278,-5.2314,0;5.6509,-3.0803,0;3.9799,-1.085,0;3.5674,-5.7482,0;5.5627,-4.0772,0;-1.206,-3.1398,0;-1.0202,-3.783,0;-.3457,-1.9217,0;-.8996,-2.2967,0;-.3133,-4.3315,0;.3547,-4.3547,0;1.0791,-2.3614,0;.5508,-1.9503,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.5454,-2.8645,0;2.1875,-3.6312,0;1.4831,-3.5689,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;.5465,-.8808,0;
Duplicates	DB01529_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01529_p7.sdf