CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13759 (11543)

Formula C₂₂H₂₉N₂O

MW 337.48

InChIKey QDIYJDPBMZUZEH-WKPWJMIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.1377

PSA 43.09

MR 107.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.44968

PM7_Total_Energy_ev -3755.37648

PM7_Electronic_Energy_ev -33775.21322

PM7_Dipole_Debye 8.454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.106

PM7_LUMO_Energy_ev -3.317

PM7_COSMO_Area_square_ang 358.25

PM7_COSMO_Volue_cubic_ang 443.69

PM7_Electron_Affinity_ev 3.317

PM7_Ionization_Energy_ev 12.106

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 6.766097650472181

OPENEYE_Name 4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC[N+]3(CCCCC3)C

Canonical_SMILES NC(=O)C(c1ccccc1)(c1ccccc1)CC[N+]1(C)CCCCC1

InChI 1/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1/fC22H29N2O/h23H2/q+1

InChI_3D 1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1

AuxInfo 1/5/N:19,1,2,14,3,4,5,6,15,16,7,8,9,10,20,17,18,21,11,12,13,22,23,24,25/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(19,20)/F:m/E:m/CRV:24+1,25-1/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s20;s11s12s13s20;s13;s17s18s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:5.292,2.4555,0;4.8389,7.7542,0;4.3526,2.1126,0;5.4704,3.4395,0;5.1818,6.8148,0;3.8549,7.9326,0;3.5838,2.7603,0;4.7017,4.0871,0;4.5342,6.046,0;3.2073,7.1639,0;3.7545,3.7508,0;3.5436,6.2167,0;1.6513,5.5226,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7718,4.1135,0;1.1275,3.3488,0;2.4161,4.8783,0;.711,5.1824,0;0,2.0104,0;1.8269,6.5071,0;5.6744,2.1334,0;5.161,8.1366,0;4.2655,1.6203,0;5.9408,3.6089,0;5.6742,6.7277,0;3.6855,8.4031,0;3.1141,2.5888,0;4.7909,4.5791,0;4.7056,5.5764,0;2.7153,7.2531,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.3894,4.4357,0;2.1542,3.7914,0;1.5099,3.0266,0;.7451,3.6709,0;.6232,4.6902,0;.3286,5.5046,0;

Duplicates DB13759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.sdf

Formula	C₂₂H₂₉N₂O
MW	337.48
InChIKey	QDIYJDPBMZUZEH-WKPWJMIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.1377
PSA	43.09
MR	107.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.44968
PM7_Total_Energy_ev	-3755.37648
PM7_Electronic_Energy_ev	-33775.21322
PM7_Dipole_Debye	8.454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.106
PM7_LUMO_Energy_ev	-3.317
PM7_COSMO_Area_square_ang	358.25
PM7_COSMO_Volue_cubic_ang	443.69
PM7_Electron_Affinity_ev	3.317
PM7_Ionization_Energy_ev	12.106
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	6.766097650472181
OPENEYE_Name	4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC[N+]3(CCCCC3)C
Canonical_SMILES	NC(=O)C(c1ccccc1)(c1ccccc1)CC[N+]1(C)CCCCC1
InChI	1/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1/fC22H29N2O/h23H2/q+1
InChI_3D	1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1
AuxInfo	1/5/N:19,1,2,14,3,4,5,6,15,16,7,8,9,10,20,17,18,21,11,12,13,22,23,24,25/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(19,20)/F:m/E:m/CRV:24+1,25-1/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s20;s11s12s13s20;s13;s17s18s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:5.292,2.4555,0;4.8389,7.7542,0;4.3526,2.1126,0;5.4704,3.4395,0;5.1818,6.8148,0;3.8549,7.9326,0;3.5838,2.7603,0;4.7017,4.0871,0;4.5342,6.046,0;3.2073,7.1639,0;3.7545,3.7508,0;3.5436,6.2167,0;1.6513,5.5226,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7718,4.1135,0;1.1275,3.3488,0;2.4161,4.8783,0;.711,5.1824,0;0,2.0104,0;1.8269,6.5071,0;5.6744,2.1334,0;5.161,8.1366,0;4.2655,1.6203,0;5.9408,3.6089,0;5.6742,6.7277,0;3.6855,8.4031,0;3.1141,2.5888,0;4.7909,4.5791,0;4.7056,5.5764,0;2.7153,7.2531,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.3894,4.4357,0;2.1542,3.7914,0;1.5099,3.0266,0;.7451,3.6709,0;.6232,4.6902,0;.3286,5.5046,0;
Duplicates	DB13759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13759.sdf