CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00708_p7 (785)

Formula C₂₂H₃₁N₂O₂S

MW 387.56

InChIKey GGCSSNBKKAUURC-RRHGVWJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 3.59

logP 4.3669

PSA 62.22

MR 118.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.6725

PM7_Total_Energy_ev -4253.28041

PM7_Electronic_Energy_ev -38163.24631

PM7_Dipole_Debye 8.69429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.68

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 413.78

PM7_COSMO_Volue_cubic_ang 492.55

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 11.68

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -7.581

PM7_Electronigativity_ev 7.581

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 7.010436813857038

OPENEYE_Name ~{N}-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCc3cccs3)COC

Canonical_SMILES COC[C@@]1(CC[N@@H+](CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC

InChI 1/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1/fC22H31N2O2S/h23H/q+1

InChI_3D 1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,20,1,2,3,4,5,6,7,19,12,13,22,14,15,8,21,9,10,11,16,23,24,25,26,27/E:(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s16;s19;s14s15s22;s9s11s16;d11;s18s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-3.7935,5.7348,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-3.4152,4.8075,0;-3.0279,6.3781,0;-2.8473,-1.0394,0;-2.4161,4.8783,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;-2.176,5.8538,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-4.2789,5.8548,0;-2.8777,.287,0;-3.3271,-2.2764,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB00708_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.sdf

Formula	C₂₂H₃₁N₂O₂S
MW	387.56
InChIKey	GGCSSNBKKAUURC-RRHGVWJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	3.59
logP	4.3669
PSA	62.22
MR	118.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.6725
PM7_Total_Energy_ev	-4253.28041
PM7_Electronic_Energy_ev	-38163.24631
PM7_Dipole_Debye	8.69429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.68
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	413.78
PM7_COSMO_Volue_cubic_ang	492.55
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	11.68
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-7.581
PM7_Electronigativity_ev	7.581
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	7.010436813857038
OPENEYE_Name	~{N}-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2(CC[NH+](CC2)CCc3cccs3)COC
Canonical_SMILES	COC[C@@]1(CC[N@@H+](CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC
InChI	1/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1/fC22H31N2O2S/h23H/q+1
InChI_3D	1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,20,1,2,3,4,5,6,7,19,12,13,22,14,15,8,21,9,10,11,16,23,24,25,26,27/E:(5,6)(8,9)(12,13)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s16;s19;s14s15s22;s9s11s16;d11;s18s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-3.7935,5.7348,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-3.4152,4.8075,0;-3.0279,6.3781,0;-2.8473,-1.0394,0;-2.4161,4.8783,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;-2.176,5.8538,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-4.2789,5.8548,0;-2.8777,.287,0;-3.3271,-2.2764,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB00708_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p7.sdf