CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01836_p7 (2074)

Formula C₂₅H₂₈ClN₄O₃S

MW 500.03

InChIKey ZLAKCKVFSRSENR-BTEOZOCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 4.0784

PSA 83.45

MR 145.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.48901

PM7_Total_Energy_ev -5516.01103

PM7_Electronic_Energy_ev -50301.89194

PM7_Dipole_Debye 35.29071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -4.963

PM7_COSMO_Area_square_ang 477.43

PM7_COSMO_Volue_cubic_ang 567.45

PM7_Electron_Affinity_ev 4.963

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 5.866

PM7_Global_Hardness_ev 2.933

PM7_Global_Softness_ev 0.34094783498124787

PM7_Chemical_Potential_ev -7.896

PM7_Electronigativity_ev 7.896

PM7_Back_Donation_Energy_ev -0.73325

PM7_Electrophilicity_ev 10.628505966587111

OPENEYE_Name [4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-(1-pyridin-1-ium-4-yl-4-piperidyl)methanone

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5cc[nH+]cc5

Canonical_SMILES Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cc[nH+]cc1

InChI 1/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2/p+1/fC25H28ClN4O3S/h27H/q+1

InChI_3D 1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2/p+1

AuxInfo 1/1/N:2,1,4,3,5,6,17,18,9,10,19,20,21,22,23,24,8,7,25,12,11,15,13,14,16,34,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s2s7;s1s8d11;s5d6;s3d7;s4d8;;;;s17;s18;;;s21;s22;s16s17s18;s9d10;s13s19s20;s16s21s22;s23s24;d16;;;s14s29d31d32;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-1.9339,-10.1766,0;.35,-11.5356,0;-1.5849,-9.2335,0;.0082,-12.4806,0;-.8675,.4975,0;.8675,.4975,0;.0467,-9.8264,0;-1.631,-11.8832,0;-.8675,1.5027,0;.8675,1.5027,0;-.2921,-10.769,0;-1.2827,-10.9428,0;;-.5946,-9.0585,0;-.9824,-12.6544,0;1.1236,-4.3521,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.2048,-5.4614,0;1.4248,-6.0563,0;-.5495,-6.4055,0;1.0801,-7.0005,0;0,-3.0104,0;0,2.0104,0;0,-1,0;.7807,-5.2914,0;.0913,-7.1797,0;2.1086,-4.1794,0;.6877,-8.462,0;-1.191,-7.7762,0;-.2516,-8.1191,0;-1.3242,-13.5941,0;-2.4262,-10.2636,0;.8424,-11.4485,0;-1.9054,-8.8497,0;.3298,-12.8634,0;-1.3001,.2469,0;1.3001,.2469,0;.5391,-9.7392,0;-2.1236,-11.969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.2034,-4.9614,0;-.697,-5.3736,0;1.8578,-6.3063,0;1.7459,-5.673,0;-.9818,-6.1543,0;-.8727,-6.787,0;1.0816,-7.5005,0;1.5726,-7.0868,0;-.321,-3.3937,0;0,2.5104,0;

Duplicates DB01836_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.sdf

Formula	C₂₅H₂₈ClN₄O₃S
MW	500.03
InChIKey	ZLAKCKVFSRSENR-BTEOZOCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	4.0784
PSA	83.45
MR	145.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.48901
PM7_Total_Energy_ev	-5516.01103
PM7_Electronic_Energy_ev	-50301.89194
PM7_Dipole_Debye	35.29071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-4.963
PM7_COSMO_Area_square_ang	477.43
PM7_COSMO_Volue_cubic_ang	567.45
PM7_Electron_Affinity_ev	4.963
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	5.866
PM7_Global_Hardness_ev	2.933
PM7_Global_Softness_ev	0.34094783498124787
PM7_Chemical_Potential_ev	-7.896
PM7_Electronigativity_ev	7.896
PM7_Back_Donation_Energy_ev	-0.73325
PM7_Electrophilicity_ev	10.628505966587111
OPENEYE_Name	[4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-(1-pyridin-1-ium-4-yl-4-piperidyl)methanone
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5cc[nH+]cc5
Canonical_SMILES	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cc[nH+]cc1
InChI	1/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2/p+1/fC25H28ClN4O3S/h27H/q+1
InChI_3D	1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2/p+1
AuxInfo	1/1/N:2,1,4,3,5,6,17,18,9,10,19,20,21,22,23,24,8,7,25,12,11,15,13,14,16,34,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s2s7;s1s8d11;s5d6;s3d7;s4d8;;;;s17;s18;;;s21;s22;s16s17s18;s9d10;s13s19s20;s16s21s22;s23s24;d16;;;s14s29d31d32;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-1.9339,-10.1766,0;.35,-11.5356,0;-1.5849,-9.2335,0;.0082,-12.4806,0;-.8675,.4975,0;.8675,.4975,0;.0467,-9.8264,0;-1.631,-11.8832,0;-.8675,1.5027,0;.8675,1.5027,0;-.2921,-10.769,0;-1.2827,-10.9428,0;;-.5946,-9.0585,0;-.9824,-12.6544,0;1.1236,-4.3521,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.2048,-5.4614,0;1.4248,-6.0563,0;-.5495,-6.4055,0;1.0801,-7.0005,0;0,-3.0104,0;0,2.0104,0;0,-1,0;.7807,-5.2914,0;.0913,-7.1797,0;2.1086,-4.1794,0;.6877,-8.462,0;-1.191,-7.7762,0;-.2516,-8.1191,0;-1.3242,-13.5941,0;-2.4262,-10.2636,0;.8424,-11.4485,0;-1.9054,-8.8497,0;.3298,-12.8634,0;-1.3001,.2469,0;1.3001,.2469,0;.5391,-9.7392,0;-2.1236,-11.969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.2034,-4.9614,0;-.697,-5.3736,0;1.8578,-6.3063,0;1.7459,-5.673,0;-.9818,-6.1543,0;-.8727,-6.787,0;1.0816,-7.5005,0;1.5726,-7.0868,0;-.321,-3.3937,0;0,2.5104,0;
Duplicates	DB01836_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01836_p7.sdf