CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00775_p7 (874)

Formula C₂₂H₃₆N₂O₅S

MW 440.6

InChIKey COKMIXFXJJXBQG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 4.9652

PSA 117.69

MR 124.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.35888

PM7_Total_Energy_ev -5213.31098

PM7_Electronic_Energy_ev -49606.21438

PM7_Dipole_Debye 17.23523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.611

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 428.9

PM7_COSMO_Volue_cubic_ang 552

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 7.611

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -3.991

PM7_Electronigativity_ev 3.991

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.2000111878453037

OPENEYE_Name (2~{S})-2-(butylsulfonylamino)-3-[4-(4-piperidin-1-ium-4-ylbutoxy)phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NS(=O)(=O)CCCC)OCCCCC2CC[NH2+]CC2

Canonical_SMILES CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CC[NH2+]CC1

InChI 1/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/f/h23H

InChI_3D 1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/p+1/t21-/m0/s1

AuxInfo 1/1/N:13,16,19,17,18,15,1,2,3,4,8,9,10,11,20,21,14,12,5,6,22,7,23,24,25,28,26,27,29,30/E:(7,8)(9,10)(11,12)(13,14)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;;s5;s12;s13;s15;s17;s16;s18;s19;s7s14;s10s11;s22;d7;;;s7;s6s20;s21s24d26d27;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:6.0171,-3.1199,0;6.3167,-4.8288,0;5.027,-3.2935,0;5.3266,-5.0024,0;6.6569,-3.8884,0;4.6767,-4.2356,0;8.4542,-2.5581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;12.8221,-7.2037,0;7.6419,-3.7158,0;1.1236,-1.3417,0;12.18,-6.437,0;1.7656,-2.1083,0;2.4077,-2.875,0;11.538,-5.6704,0;3.0497,-3.6417,0;10.896,-4.9037,0;8.6269,-3.5431,0;0,2.0104,0;9.6119,-3.3704,0;7.5148,-2.2152,0;11.0206,-3.495,0;9.4872,-4.7791,0;9.2209,-1.916,0;3.6918,-4.4083,0;10.2539,-4.137,0;6.1892,-2.6505,0;6.6383,-5.2117,0;4.7071,-2.9092,0;5.1565,-5.4726,0;-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;-.321,-.3833,0;12.4388,-7.5247,0;13.2054,-6.8827,0;13.1431,-7.587,0;7.7283,-4.2082,0;7.5556,-3.2233,0;.7402,-1.6627,0;1.5069,-1.0206,0;12.5634,-6.116,0;11.7967,-6.758,0;1.3823,-2.4294,0;2.149,-1.7873,0;2.0243,-3.196,0;2.791,-2.554,0;11.9213,-5.3493,0;11.1547,-5.9914,0;2.6664,-3.9627,0;3.4331,-3.3206,0;11.2793,-4.5827,0;10.5126,-5.2247,0;8.7132,-4.0355,0;-.3221,2.3928,0;9.7833,-2.9007,0;.3221,2.3928,0;

Duplicates DB00775_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.sdf

Formula	C₂₂H₃₆N₂O₅S
MW	440.6
InChIKey	COKMIXFXJJXBQG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	4.9652
PSA	117.69
MR	124.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.35888
PM7_Total_Energy_ev	-5213.31098
PM7_Electronic_Energy_ev	-49606.21438
PM7_Dipole_Debye	17.23523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.611
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	428.9
PM7_COSMO_Volue_cubic_ang	552
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	7.611
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-3.991
PM7_Electronigativity_ev	3.991
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.2000111878453037
OPENEYE_Name	(2~{S})-2-(butylsulfonylamino)-3-[4-(4-piperidin-1-ium-4-ylbutoxy)phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NS(=O)(=O)CCCC)OCCCCC2CC[NH2+]CC2
Canonical_SMILES	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CC[NH2+]CC1
InChI	1/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/f/h23H
InChI_3D	1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/p+1/t21-/m0/s1
AuxInfo	1/1/N:13,16,19,17,18,15,1,2,3,4,8,9,10,11,20,21,14,12,5,6,22,7,23,24,25,28,26,27,29,30/E:(7,8)(9,10)(11,12)(13,14)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;;s5;s12;s13;s15;s17;s16;s18;s19;s7s14;s10s11;s22;d7;;;s7;s6s20;s21s24d26d27;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s23;/rC:6.0171,-3.1199,0;6.3167,-4.8288,0;5.027,-3.2935,0;5.3266,-5.0024,0;6.6569,-3.8884,0;4.6767,-4.2356,0;8.4542,-2.5581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;12.8221,-7.2037,0;7.6419,-3.7158,0;1.1236,-1.3417,0;12.18,-6.437,0;1.7656,-2.1083,0;2.4077,-2.875,0;11.538,-5.6704,0;3.0497,-3.6417,0;10.896,-4.9037,0;8.6269,-3.5431,0;0,2.0104,0;9.6119,-3.3704,0;7.5148,-2.2152,0;11.0206,-3.495,0;9.4872,-4.7791,0;9.2209,-1.916,0;3.6918,-4.4083,0;10.2539,-4.137,0;6.1892,-2.6505,0;6.6383,-5.2117,0;4.7071,-2.9092,0;5.1565,-5.4726,0;-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;-.321,-.3833,0;12.4388,-7.5247,0;13.2054,-6.8827,0;13.1431,-7.587,0;7.7283,-4.2082,0;7.5556,-3.2233,0;.7402,-1.6627,0;1.5069,-1.0206,0;12.5634,-6.116,0;11.7967,-6.758,0;1.3823,-2.4294,0;2.149,-1.7873,0;2.0243,-3.196,0;2.791,-2.554,0;11.9213,-5.3493,0;11.1547,-5.9914,0;2.6664,-3.9627,0;3.4331,-3.3206,0;11.2793,-4.5827,0;10.5126,-5.2247,0;8.7132,-4.0355,0;-.3221,2.3928,0;9.7833,-2.9007,0;.3221,2.3928,0;
Duplicates	DB00775_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00775_p7.sdf