CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17023_p0_t0 (13266)

Formula C₄₂H₄₅ClN₆O₅S₂

MW 813.43

InChIKey HPLNQCPCUACXLM-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.95

logP 9.8428

PSA 168.33

MR 233.159

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.06879

PM7_Total_Energy_ev -8976.18873

PM7_Electronic_Energy_ev -101363.675

PM7_Dipole_Debye 11.99073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 782.39

PM7_COSMO_Volue_cubic_ang 960.59

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.9446698988195616

OPENEYE_Name 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-~{N}-[4-[[(1~{R})-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide

SMILES c1ccc(cc1)SCC(CCN(C)C)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl

Canonical_SMILES CN(CC[C@@H](Nc1ccc(cc1[N](=O)O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(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)/f/h45H

InChI_3D 1S/C42H46ClN6O5S2/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)(H,51,52)/t35-/m1/s1

AuxInfo 1/1/N:36,37,1,4,5,3,2,11,15,16,6,7,8,9,10,18,19,12,13,17,14,39,40,34,35,32,33,20,38,41,21,23,24,30,42,25,28,29,22,26,27,31,56,45,46,47,44,43,48,50,49,51,52,53,54,55/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34s35s38;s26s42;s31;s36s37s40;s27;s48;d31;d48;;;s28s41;s29s46d52d53;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;s45;s46;/rC:-2.5967,-14.5288,0;.8674,5.523,0;1.7349,5.0255,0;-1.7292,-14.0313,0;-3.4642,-14.0313,0;-.0001,5.0255,0;-1.5183,2.1497,0;-2.3813,3.6549,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.0203,0;-.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;-2.3903,1.6497,0;-3.2533,3.1548,0;.8689,-7.5157,0;-1.5182,3.1498,0;-.0001,4.0203,0;.8674,-3.508,0;.8674,3.5126,0;.8674,-1.4976,0;.0014,-9.0184,0;.8689,-8.5209,0;-2.5967,-12.5184,0;.0014,-7.008,0;-3.2622,2.1497,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6353,-13.1165,0;.1353,-13.9825,0;.8674,2.5126,0;-.3647,-11.3844,0;.1353,-12.2505,0;-1.7307,-11.0184,0;-.8647,-10.5184,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-10.0184,0;.0014,-5.008,0;.6353,-13.1165,0;1.7342,-9.0222,0;2.6009,-8.5234,0;1.7334,-5.008,0;1.7327,-10.0222,0;-.9986,-6.008,0;1.0014,-6.008,0;-2.5967,-11.5184,0;.0014,-6.008,0;-4.1297,1.6523,0;-2.5967,-15.0288,0;.8674,6.023,0;2.1676,5.2761,0;-1.2966,-14.2819,0;-3.8969,-14.2819,0;-.4327,5.2761,0;-1.0856,1.8991,0;-2.3791,4.1548,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,3.7716,0;-.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;-2.3903,1.1497,0;-3.6849,3.4074,0;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;1.6353,-12.6165,0;1.6353,-13.6165,0;2.1353,-13.1165,0;.5684,-14.2325,0;-.2977,-13.7325,0;-.1147,-14.4155,0;1.3674,2.5126,0;.3674,2.5126,0;-.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;

Duplicates DB17023_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.sdf

Formula	C₄₂H₄₅ClN₆O₅S₂
MW	813.43
InChIKey	HPLNQCPCUACXLM-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.95
logP	9.8428
PSA	168.33
MR	233.159
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.06879
PM7_Total_Energy_ev	-8976.18873
PM7_Electronic_Energy_ev	-101363.675
PM7_Dipole_Debye	11.99073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	782.39
PM7_COSMO_Volue_cubic_ang	960.59
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.9446698988195616
OPENEYE_Name	4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-~{N}-[4-[[(1~{R})-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide
SMILES	c1ccc(cc1)SCC(CCN(C)C)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
Canonical_SMILES	CN(CC[C@@H](Nc1ccc(cc1[N](=O)O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(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)/f/h45H
InChI_3D	1S/C42H46ClN6O5S2/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)(H,51,52)/t35-/m1/s1
AuxInfo	1/1/N:36,37,1,4,5,3,2,11,15,16,6,7,8,9,10,18,19,12,13,17,14,39,40,34,35,32,33,20,38,41,21,23,24,30,42,25,28,29,22,26,27,31,56,45,46,47,44,43,48,50,49,51,52,53,54,55/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34s35s38;s26s42;s31;s36s37s40;s27;s48;d31;d48;;;s28s41;s29s46d52d53;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;s45;s46;/rC:-2.5967,-14.5288,0;.8674,5.523,0;1.7349,5.0255,0;-1.7292,-14.0313,0;-3.4642,-14.0313,0;-.0001,5.0255,0;-1.5183,2.1497,0;-2.3813,3.6549,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.0203,0;-.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;-2.3903,1.6497,0;-3.2533,3.1548,0;.8689,-7.5157,0;-1.5182,3.1498,0;-.0001,4.0203,0;.8674,-3.508,0;.8674,3.5126,0;.8674,-1.4976,0;.0014,-9.0184,0;.8689,-8.5209,0;-2.5967,-12.5184,0;.0014,-7.008,0;-3.2622,2.1497,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6353,-13.1165,0;.1353,-13.9825,0;.8674,2.5126,0;-.3647,-11.3844,0;.1353,-12.2505,0;-1.7307,-11.0184,0;-.8647,-10.5184,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-10.0184,0;.0014,-5.008,0;.6353,-13.1165,0;1.7342,-9.0222,0;2.6009,-8.5234,0;1.7334,-5.008,0;1.7327,-10.0222,0;-.9986,-6.008,0;1.0014,-6.008,0;-2.5967,-11.5184,0;.0014,-6.008,0;-4.1297,1.6523,0;-2.5967,-15.0288,0;.8674,6.023,0;2.1676,5.2761,0;-1.2966,-14.2819,0;-3.8969,-14.2819,0;-.4327,5.2761,0;-1.0856,1.8991,0;-2.3791,4.1548,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1686,3.7716,0;-.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;-2.3903,1.1497,0;-3.6849,3.4074,0;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;1.6353,-12.6165,0;1.6353,-13.6165,0;2.1353,-13.1165,0;.5684,-14.2325,0;-.2977,-13.7325,0;-.1147,-14.4155,0;1.3674,2.5126,0;.3674,2.5126,0;-.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;
Duplicates	DB17023_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17023_p0_t0.sdf