CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05562_p7 (5504)

Formula C₂₃H₃₉N₄O₃S

MW 451.65

InChIKey SPWZXWDPAWDKQE-GPAAKPGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.8087

PSA 91.33

MR 135.699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.91072

PM7_Total_Energy_ev -5153.69618

PM7_Electronic_Energy_ev -46428.92521

PM7_Dipole_Debye 9.4755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 490.04

PM7_COSMO_Volue_cubic_ang 567.09

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -7.214

PM7_Electronigativity_ev 7.214

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 6.950026175213675

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

SMILES c1cc(cc(c1)NC(=O)C)N2CC[NH+](CC2)CCCCNS(=O)(=O)CC3CCCCC3

Canonical_SMILES CC(=O)Nc1cccc(c1)N1CC[NH+](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)/p+1/fC23H39N4O3S/h25-26H/q+1

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)/p+1

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:70nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-8.2699,6.2572,0;-7.4053,6.7597,0;-8.2728,5.2572,0;-6.5348,6.2571,0;-7.4023,4.7545,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.5289,5.2519,0;2.3877,-5.3825,0;-4.806,5.5591,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;3.2559,-3.8838,0;-2.8371,5.9102,0;4.1198,-5.3851,0;-3.9971,6.7192,0;-3.646,4.7502,0;-3.8216,5.7347,0;-.436,-3.2476,0;-.4306,-1.7482,0;.8653,-4.0028,0;2.1698,-1.7508,0;-8.7624,6.1709,0;-8.4413,6.7269,0;-7.7274,7.1421,0;-7.0842,7.143,0;-8.4443,4.7875,0;-8.7651,5.345,0;-6.3647,6.7272,0;-6.042,6.1722,0;-7.0825,4.3702,0;-7.7245,4.3722,0;-.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;-6.3588,4.7817,0;2.6371,-5.8159,0;2.1384,-4.9492,0;1.9544,-5.6319,0;-4.8938,6.0514,0;-4.7183,5.0669,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;3.6893,-3.6344,0;-2.667,6.3804,0;1.1895,1.895,0;

Duplicates DB05562_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.sdf

Formula	C₂₃H₃₉N₄O₃S
MW	451.65
InChIKey	SPWZXWDPAWDKQE-GPAAKPGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.8087
PSA	91.33
MR	135.699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.91072
PM7_Total_Energy_ev	-5153.69618
PM7_Electronic_Energy_ev	-46428.92521
PM7_Dipole_Debye	9.4755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	490.04
PM7_COSMO_Volue_cubic_ang	567.09
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-7.214
PM7_Electronigativity_ev	7.214
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	6.950026175213675
OPENEYE_Name	~{N}-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-4-ium-1-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)N2CC[NH+](CC2)CCCCNS(=O)(=O)CC3CCCCC3
Canonical_SMILES	CC(=O)Nc1cccc(c1)N1CC[NH+](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)/p+1/fC23H39N4O3S/h25-26H/q+1
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)/p+1
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:70nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-8.2699,6.2572,0;-7.4053,6.7597,0;-8.2728,5.2572,0;-6.5348,6.2571,0;-7.4023,4.7545,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.5289,5.2519,0;2.3877,-5.3825,0;-4.806,5.5591,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;3.2559,-3.8838,0;-2.8371,5.9102,0;4.1198,-5.3851,0;-3.9971,6.7192,0;-3.646,4.7502,0;-3.8216,5.7347,0;-.436,-3.2476,0;-.4306,-1.7482,0;.8653,-4.0028,0;2.1698,-1.7508,0;-8.7624,6.1709,0;-8.4413,6.7269,0;-7.7274,7.1421,0;-7.0842,7.143,0;-8.4443,4.7875,0;-8.7651,5.345,0;-6.3647,6.7272,0;-6.042,6.1722,0;-7.0825,4.3702,0;-7.7245,4.3722,0;-.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;-6.3588,4.7817,0;2.6371,-5.8159,0;2.1384,-4.9492,0;1.9544,-5.6319,0;-4.8938,6.0514,0;-4.7183,5.0669,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;3.6893,-3.6344,0;-2.667,6.3804,0;1.1895,1.895,0;
Duplicates	DB05562_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05562_p7.sdf