CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09178_s0_p7 (8814)

Formula C₂₄H₃₃N₂O

MW 365.54

InChIKey ODPKHHGQKIYCTJ-ZTNHEBGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.01

logP 4.9233

PSA 24.75

MR 119.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.06019

PM7_Total_Energy_ev -4055.0525

PM7_Electronic_Energy_ev -36929.60231

PM7_Dipole_Debye 5.05866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.643

PM7_LUMO_Energy_ev -3.402

PM7_COSMO_Area_square_ang 411.76

PM7_COSMO_Volue_cubic_ang 493.01

PM7_Electron_Affinity_ev 3.402

PM7_Ionization_Energy_ev 11.643

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -7.5225

PM7_Electronigativity_ev 7.5225

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 6.866643156170368

OPENEYE_Name ~{N}-[(1~{R},2~{S},4~{R},5~{S})-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CC[NH+]2CC(C(CC2C)N(c3ccccc3)C(=O)CC)C

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

InChI 1/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/p+1/fC24H33N2O/h25H/q+1

InChI_3D 1S/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/p+1/t19-,20-,23+/m0/s1

AuxInfo 1/1/N:21,19,20,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,16,18,11,12,17,13,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14s16;s14;s16;s18;;s11;s13s21;s22;s15s18s24;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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,.4975,0;;-.8675,1.5027,0;2.5912,.7997,0;-2.5903,1.1954,0;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;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;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 DB09178_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.sdf

Formula	C₂₄H₃₃N₂O
MW	365.54
InChIKey	ODPKHHGQKIYCTJ-ZTNHEBGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.01
logP	4.9233
PSA	24.75
MR	119.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.06019
PM7_Total_Energy_ev	-4055.0525
PM7_Electronic_Energy_ev	-36929.60231
PM7_Dipole_Debye	5.05866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.643
PM7_LUMO_Energy_ev	-3.402
PM7_COSMO_Area_square_ang	411.76
PM7_COSMO_Volue_cubic_ang	493.01
PM7_Electron_Affinity_ev	3.402
PM7_Ionization_Energy_ev	11.643
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-7.5225
PM7_Electronigativity_ev	7.5225
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	6.866643156170368
OPENEYE_Name	~{N}-[(1~{R},2~{S},4~{R},5~{S})-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC[NH+]2CC(C(CC2C)N(c3ccccc3)C(=O)CC)C
Canonical_SMILES	CCC(=O)N([C@@H]1C[C@H](C)[N@@H+](C[C@@H]1C)CCc1ccccc1)c1ccccc1
InChI	1/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/p+1/fC24H33N2O/h25H/q+1
InChI_3D	1S/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/p+1/t19-,20-,23+/m0/s1
AuxInfo	1/1/N:21,19,20,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,16,18,11,12,17,13,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14s16;s14;s16;s18;;s11;s13s21;s22;s15s18s24;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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,.4975,0;;-.8675,1.5027,0;2.5912,.7997,0;-2.5903,1.1954,0;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;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;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	DB09178_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p7.sdf