CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05562_p0 (5503)

Formula C₂₃H₃₈N₄O₃S

MW 450.64

InChIKey SPWZXWDPAWDKQE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.5945

PSA 90.13

MR 134.736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.77215

PM7_Total_Energy_ev -5146.11502

PM7_Electronic_Energy_ev -44660.84734

PM7_Dipole_Debye 4.1272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.984

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 494.84

PM7_COSMO_Volue_cubic_ang 563.6

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 7.984

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -3.832

PM7_Electronigativity_ev 3.832

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 1.7683314065510598

OPENEYE_Name ~{N}-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)N2CCN(CC2)CCCCNS(=O)(=O)CC3CCCCC3

Canonical_SMILES CC(=O)Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1

InChI 1/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)

AuxInfo 1/1/N:18,8,9,10,21,20,1,11,12,3,2,23,22,15,16,13,14,4,19,7,17,6,5,27,26,25,24,28,29,30,31/E:(3,4)(8,9)(14,15)(16,17)(29,30)/F:m/E:m/CRV:31.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;;s13;s14;s11s12;s7;s17;;s20;s20;s21;s5s13s14;s15s16s22;s6s7;s23;d7;;;s19s27d29d30;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.0023,-2.9989,0;.0021,-1.9989,0;.8675,-3.5028,0;1.7372,-2.0015,0;.8674,-1.4976,0;1.7417,-3.0066,0;3.2545,-4.8838,0;-3.0641,10.2781,0;-2.0791,10.1054,0;-3.7106,9.5152,0;-1.7371,9.1601,0;-3.3687,8.5699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3802,8.3876,0;2.3877,-5.3825,0;-.8647,7.5126,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.2559,-3.8838,0;.8674,6.5126,0;4.1198,-5.3851,0;.5014,7.8786,0;-.4986,6.1466,0;.0014,7.0126,0;-.436,-3.2476,0;-.4306,-1.7482,0;.8653,-4.0028,0;2.1698,-1.7508,0;-3.4964,10.5294,0;-2.8926,10.7478,0;-2.0791,10.6054,0;-1.5866,10.1917,0;-4.1443,9.2664,0;-4.0305,9.8995,0;-1.3041,9.4101,0;-1.415,8.7777,0;-3.3716,8.0699,0;-3.8614,8.485,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.5531,7.9184,0;2.6371,-5.8159,0;2.1384,-4.9492,0;1.9544,-5.6319,0;-.6147,7.9456,0;-1.1147,7.0796,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;3.6893,-3.6344,0;1.3004,6.7626,0;

Duplicates DB05562_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.sdf

Formula	C₂₃H₃₈N₄O₃S
MW	450.64
InChIKey	SPWZXWDPAWDKQE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.5945
PSA	90.13
MR	134.736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.77215
PM7_Total_Energy_ev	-5146.11502
PM7_Electronic_Energy_ev	-44660.84734
PM7_Dipole_Debye	4.1272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.984
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	494.84
PM7_COSMO_Volue_cubic_ang	563.6
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	7.984
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-3.832
PM7_Electronigativity_ev	3.832
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	1.7683314065510598
OPENEYE_Name	~{N}-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)N2CCN(CC2)CCCCNS(=O)(=O)CC3CCCCC3
Canonical_SMILES	CC(=O)Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1
InChI	1/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)
AuxInfo	1/1/N:18,8,9,10,21,20,1,11,12,3,2,23,22,15,16,13,14,4,19,7,17,6,5,27,26,25,24,28,29,30,31/E:(3,4)(8,9)(14,15)(16,17)(29,30)/F:m/E:m/CRV:31.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;;s13;s14;s11s12;s7;s17;;s20;s20;s21;s5s13s14;s15s16s22;s6s7;s23;d7;;;s19s27d29d30;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.0023,-2.9989,0;.0021,-1.9989,0;.8675,-3.5028,0;1.7372,-2.0015,0;.8674,-1.4976,0;1.7417,-3.0066,0;3.2545,-4.8838,0;-3.0641,10.2781,0;-2.0791,10.1054,0;-3.7106,9.5152,0;-1.7371,9.1601,0;-3.3687,8.5699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3802,8.3876,0;2.3877,-5.3825,0;-.8647,7.5126,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.2559,-3.8838,0;.8674,6.5126,0;4.1198,-5.3851,0;.5014,7.8786,0;-.4986,6.1466,0;.0014,7.0126,0;-.436,-3.2476,0;-.4306,-1.7482,0;.8653,-4.0028,0;2.1698,-1.7508,0;-3.4964,10.5294,0;-2.8926,10.7478,0;-2.0791,10.6054,0;-1.5866,10.1917,0;-4.1443,9.2664,0;-4.0305,9.8995,0;-1.3041,9.4101,0;-1.415,8.7777,0;-3.3716,8.0699,0;-3.8614,8.485,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.5531,7.9184,0;2.6371,-5.8159,0;2.1384,-4.9492,0;1.9544,-5.6319,0;-.6147,7.9456,0;-1.1147,7.0796,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;3.6893,-3.6344,0;1.3004,6.7626,0;
Duplicates	DB05562_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p0.sdf