CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09174_p7 (8808)

Formula C₂₅H₃₃N₂O₃

MW 409.55

InChIKey IMYHGORQCPYVBZ-WRNPLQODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.078

PSA 51.05

MR 125.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.22851

PM7_Total_Energy_ev -4768.42465

PM7_Electronic_Energy_ev -45148.54793

PM7_Dipole_Debye 6.67619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 423.99

PM7_COSMO_Volue_cubic_ang 522.88

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -7.711

PM7_Electronigativity_ev 7.711

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 6.798481705922708

OPENEYE_Name methyl (1~{S},3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidin-1-ium-4-carboxylate

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

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

InChI 1/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/p+1/fC25H33N2O3/h26H/q+1

InChI_3D 1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/p+1/t20-,25+/m1/s1

AuxInfo 1/1/N:21,20,22,24,1,2,3,4,5,6,7,8,9,10,23,15,25,16,17,18,11,12,14,13,19,26,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s13s15s18;s18;;;s11;s14s21;s23;s16s17s25;s12s14s19;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8103,-4.1092,0;-.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;.4655,-3.165,0;-1.1642,-3.76,0;-2.4161,4.8783,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;2.2691,-1.3606,0;-1.7718,4.1135,0;-2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;-4.0335,6.7982,0;.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.3026,-4.1963,0;-1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09174_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.sdf

Formula	C₂₅H₃₃N₂O₃
MW	409.55
InChIKey	IMYHGORQCPYVBZ-WRNPLQODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.078
PSA	51.05
MR	125.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.22851
PM7_Total_Energy_ev	-4768.42465
PM7_Electronic_Energy_ev	-45148.54793
PM7_Dipole_Debye	6.67619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	423.99
PM7_COSMO_Volue_cubic_ang	522.88
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-7.711
PM7_Electronigativity_ev	7.711
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	6.798481705922708
OPENEYE_Name	methyl (1~{S},3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)CC[NH+]2CCC(C(C2)C)(C(=O)OC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@]1(CC[N@@H+](C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1
InChI	1/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/p+1/fC25H33N2O3/h26H/q+1
InChI_3D	1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/p+1/t20-,25+/m1/s1
AuxInfo	1/1/N:21,20,22,24,1,2,3,4,5,6,7,8,9,10,23,15,25,16,17,18,11,12,14,13,19,26,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s13s15s18;s18;;;s11;s14s21;s23;s16s17s25;s12s14s19;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8103,-4.1092,0;-.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;.4655,-3.165,0;-1.1642,-3.76,0;-2.4161,4.8783,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;2.2691,-1.3606,0;-1.7718,4.1135,0;-2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;-4.0335,6.7982,0;.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.3026,-4.1963,0;-1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09174_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p7.sdf