CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17023_p0_t1 (13267)

Formula C₄₂H₄₇ClN₆O₅S₂

MW 815.44

InChIKey HPLNQCPCUACXLM-SBDCQRCKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 103

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.56

logP 8.7485

PSA 166.89

MR 236.96

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.59863

PM7_Total_Energy_ev -8989.73484

PM7_Electronic_Energy_ev -105519.70106

PM7_Dipole_Debye 14.72275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.138

PM7_LUMO_Energy_ev -4.929

PM7_COSMO_Area_square_ang 727.08

PM7_COSMO_Volue_cubic_ang 978.36

PM7_Electron_Affinity_ev 4.929

PM7_Ionization_Energy_ev 12.138

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -8.5335

PM7_Electronigativity_ev 8.5335

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 10.101348626716604

OPENEYE_Name [(3~{R})-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-4-ium-1-yl]benzoyl]sulfamoyl]-2-nitro-anilino]-4-phenylsulfanyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)SCC(CC[NH+](C)C)Nc2ccc(cc2N(=O)=O)S(=O)(=O)NC(=O)c3ccc(cc3)N4CC[NH+](CC4)Cc5ccccc5c6ccc(cc6)Cl

Canonical_SMILES C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C

InChI 1/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/p+2/fC42H47ClN6O5S2/h45-47H/q+2

InChI_3D 1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/p+2/t35-/m1/s1

AuxInfo 1/1/N:36,37,1,4,5,3,2,11,15,16,6,7,8,9,10,18,19,12,13,17,14,39,40,34,35,32,33,20,38,41,21,23,24,30,42,25,28,29,22,26,27,31,56,44,45,48,47,43,46,49,50,51,52,53,54,55/E:(1,2)(4,5)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)(51,52)(53,54)/F:m/E:m/CRV:49.5,56.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;;;s3;d9;s10;;s4;d5;d14;d7;s8;;s7d8;d6s21;s9d10;d11s22;s12d13;s14;s20d26;d15s16;s17d20;s18d19;s23;;;s32;s33;;;s24;;s39;;s39s41;s25s32s33;s26s42;s31;s27;s34s35s38;s36s37s40;d31;d46;d46;;;s28s41;s29s45d52d53;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s44;s45;s47;s48;/rC:-2.5967,-14.5288,0;-2.1995,5.1534,0;-2.5425,4.214,0;-1.7292,-14.0313,0;-3.4642,-14.0313,0;-1.2156,5.3318,0;1.7983,4.1105,0;1.4887,5.8176,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.8949,3.4452,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,-8.5209,0;-1.7292,-13.0261,0;-3.4642,-13.0261,0;-.8661,-7.5157,0;2.7874,4.2899,0;2.4777,5.997,0;.8689,-7.5157,0;1.154,4.8753,0;-.5679,4.563,0;.8674,-3.508,0;-.9043,3.6158,0;.8674,-1.4976,0;.0014,-9.0184,0;.8689,-8.5209,0;-2.5967,-12.5184,0;.0014,-7.008,0;3.1321,5.234,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.5014,-12.6165,0;1.1353,-13.9825,0;-.2601,2.851,0;-.3647,-11.3844,0;.1353,-12.2505,0;-1.7307,-11.0184,0;-.8647,-10.5184,0;.8674,-.4976,0;.0014,-10.0184,0;.0014,-5.008,0;1.7342,-9.0222,0;.8674,1.5126,0;.6353,-13.1165,0;1.7334,-5.008,0;2.6009,-8.5234,0;1.7327,-10.0222,0;1.0014,-6.008,0;-.9986,-6.008,0;-2.5967,-11.5184,0;.0014,-6.008,0;4.116,5.4125,0;-2.5967,-15.0288,0;-2.5217,5.5358,0;-3.0349,4.1269,0;-1.2966,-14.2819,0;-3.8969,-14.2819,0;-1.0461,5.8022,0;1.6289,3.6401,0;1.1649,6.1986,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.0664,2.9755,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.2988,-8.7715,0;-1.2955,-12.7774,0;-3.898,-12.7774,0;-1.2999,-7.267,0;3.1095,3.9075,0;2.6451,6.4682,0;1.3026,-7.267,0;-.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;1.2514,-12.1835,0;1.7514,-13.0495,0;1.9344,-12.3665,0;1.5684,-13.7325,0;.7023,-14.2325,0;1.3853,-14.4155,0;.1223,3.1731,0;-.6425,2.5289,0;-.7977,-11.6344,0;.0684,-11.1344,0;.5684,-12.0005,0;-.2977,-12.5005,0;-1.9807,-10.5854,0;-1.4807,-11.4514,0;-1.1147,-10.0854,0;.4344,-10.2684,0;-.4316,-4.758,0;1.1895,1.895,0;.2023,-13.3665,0;

Duplicates DB17023_p0_t1;DB17023_p7_t0;DB17023_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.sdf

Formula	C₄₂H₄₇ClN₆O₅S₂
MW	815.44
InChIKey	HPLNQCPCUACXLM-SBDCQRCKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	103
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.56
logP	8.7485
PSA	166.89
MR	236.96
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.59863
PM7_Total_Energy_ev	-8989.73484
PM7_Electronic_Energy_ev	-105519.70106
PM7_Dipole_Debye	14.72275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.138
PM7_LUMO_Energy_ev	-4.929
PM7_COSMO_Area_square_ang	727.08
PM7_COSMO_Volue_cubic_ang	978.36
PM7_Electron_Affinity_ev	4.929
PM7_Ionization_Energy_ev	12.138
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-8.5335
PM7_Electronigativity_ev	8.5335
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	10.101348626716604
OPENEYE_Name	[(3~{R})-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-4-ium-1-yl]benzoyl]sulfamoyl]-2-nitro-anilino]-4-phenylsulfanyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)SCC(CC[NH+](C)C)Nc2ccc(cc2N(=O)=O)S(=O)(=O)NC(=O)c3ccc(cc3)N4CC[NH+](CC4)Cc5ccccc5c6ccc(cc6)Cl
Canonical_SMILES	C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C
InChI	1/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/p+2/fC42H47ClN6O5S2/h45-47H/q+2
InChI_3D	1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/p+2/t35-/m1/s1
AuxInfo	1/1/N:36,37,1,4,5,3,2,11,15,16,6,7,8,9,10,18,19,12,13,17,14,39,40,34,35,32,33,20,38,41,21,23,24,30,42,25,28,29,22,26,27,31,56,44,45,48,47,43,46,49,50,51,52,53,54,55/E:(1,2)(4,5)(9,10)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)(51,52)(53,54)/F:m/E:m/CRV:49.5,56.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;;;s3;d9;s10;;s4;d5;d14;d7;s8;;s7d8;d6s21;s9d10;d11s22;s12d13;s14;s20d26;d15s16;s17d20;s18d19;s23;;;s32;s33;;;s24;;s39;;s39s41;s25s32s33;s26s42;s31;s27;s34s35s38;s36s37s40;d31;d46;d46;;;s28s41;s29s45d52d53;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s44;s45;s47;s48;/rC:-2.5967,-14.5288,0;-2.1995,5.1534,0;-2.5425,4.214,0;-1.7292,-14.0313,0;-3.4642,-14.0313,0;-1.2156,5.3318,0;1.7983,4.1105,0;1.4887,5.8176,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.8949,3.4452,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,-8.5209,0;-1.7292,-13.0261,0;-3.4642,-13.0261,0;-.8661,-7.5157,0;2.7874,4.2899,0;2.4777,5.997,0;.8689,-7.5157,0;1.154,4.8753,0;-.5679,4.563,0;.8674,-3.508,0;-.9043,3.6158,0;.8674,-1.4976,0;.0014,-9.0184,0;.8689,-8.5209,0;-2.5967,-12.5184,0;.0014,-7.008,0;3.1321,5.234,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.5014,-12.6165,0;1.1353,-13.9825,0;-.2601,2.851,0;-.3647,-11.3844,0;.1353,-12.2505,0;-1.7307,-11.0184,0;-.8647,-10.5184,0;.8674,-.4976,0;.0014,-10.0184,0;.0014,-5.008,0;1.7342,-9.0222,0;.8674,1.5126,0;.6353,-13.1165,0;1.7334,-5.008,0;2.6009,-8.5234,0;1.7327,-10.0222,0;1.0014,-6.008,0;-.9986,-6.008,0;-2.5967,-11.5184,0;.0014,-6.008,0;4.116,5.4125,0;-2.5967,-15.0288,0;-2.5217,5.5358,0;-3.0349,4.1269,0;-1.2966,-14.2819,0;-3.8969,-14.2819,0;-1.0461,5.8022,0;1.6289,3.6401,0;1.1649,6.1986,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.0664,2.9755,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.2988,-8.7715,0;-1.2955,-12.7774,0;-3.898,-12.7774,0;-1.2999,-7.267,0;3.1095,3.9075,0;2.6451,6.4682,0;1.3026,-7.267,0;-.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;1.2514,-12.1835,0;1.7514,-13.0495,0;1.9344,-12.3665,0;1.5684,-13.7325,0;.7023,-14.2325,0;1.3853,-14.4155,0;.1223,3.1731,0;-.6425,2.5289,0;-.7977,-11.6344,0;.0684,-11.1344,0;.5684,-12.0005,0;-.2977,-12.5005,0;-1.9807,-10.5854,0;-1.4807,-11.4514,0;-1.1147,-10.0854,0;.4344,-10.2684,0;-.4316,-4.758,0;1.1895,1.895,0;.2023,-13.3665,0;
Duplicates	DB17023_p0_t1;DB17023_p7_t0;DB17023_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t1.sdf