CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01571_s0_p7 (1796)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey MLQRZXNZHAOCHQ-PZQOCXMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.5348

PSA 24.75

MR 114.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.21925

PM7_Total_Energy_ev -3905.45324

PM7_Electronic_Energy_ev -34237.53322

PM7_Dipole_Debye 5.08138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.664

PM7_LUMO_Energy_ev -3.447

PM7_COSMO_Area_square_ang 399.97

PM7_COSMO_Volue_cubic_ang 469.56

PM7_Electron_Affinity_ev 3.447

PM7_Ionization_Energy_ev 11.664

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 6.947253285870755

OPENEYE_Name ~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N([C@H]1CC[N@@H+](C[C@@H]1C)CCc1ccccc1)c1ccccc1

InChI 1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1

InChI_3D 1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-,22-/m0/s1

AuxInfo 1/1/N:20,19,22,1,2,3,4,5,6,7,8,9,10,21,14,23,15,16,17,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s11;s13s20;s21;s15s16s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;-1.7718,4.1135,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01571_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	MLQRZXNZHAOCHQ-PZQOCXMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.5348
PSA	24.75
MR	114.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.21925
PM7_Total_Energy_ev	-3905.45324
PM7_Electronic_Energy_ev	-34237.53322
PM7_Dipole_Debye	5.08138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.664
PM7_LUMO_Energy_ev	-3.447
PM7_COSMO_Area_square_ang	399.97
PM7_COSMO_Volue_cubic_ang	469.56
PM7_Electron_Affinity_ev	3.447
PM7_Ionization_Energy_ev	11.664
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	6.947253285870755
OPENEYE_Name	~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@H]1CC[N@@H+](C[C@@H]1C)CCc1ccccc1)c1ccccc1
InChI	1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1
InChI_3D	1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-,22-/m0/s1
AuxInfo	1/1/N:20,19,22,1,2,3,4,5,6,7,8,9,10,21,14,23,15,16,17,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s11;s13s20;s21;s15s16s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;-1.7718,4.1135,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01571_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p7.sdf