CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11581_p0_t1 (9300)

Formula C₄₅H₅₁ClN₇O₇S

MW 869.45

InChIKey LQBVNQSMGBZMKD-RGOZXSKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 112

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 119

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 7.1

logP 10.9449

PSA 184.29

MR 247.667

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.36104

PM7_Total_Energy_ev -10019.47988

PM7_Electronic_Energy_ev -125680.19779

PM7_Dipole_Debye 31.2949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.401

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 764.36

PM7_COSMO_Volue_cubic_ang 1032.59

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 10.401

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -7.115

PM7_Electronigativity_ev 7.115

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 7.702864424832623

OPENEYE_Name 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]-~{N}-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

SMILES c1cc(ccc1C2=C(CCC(C2)(C)C)C[NH+]3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)N(=O)=O)NCC8CCOCC8)Cl

Canonical_SMILES Clc1ccc(cc1)C1=C(CCC(C1)(C)C)C[NH+]1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)NS(=O)(=O)c1ccc(c(c1)N(=O)=O)NCC1CCOCC1

InChI 1/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1/fC45H51ClN7O7S/h47,50-51H/q+1

InChI_3D 1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1

AuxInfo 1/1/N:42,43,1,2,7,8,4,6,3,5,30,9,32,33,31,14,36,37,34,35,38,39,10,11,12,29,45,13,44,40,16,15,27,24,18,21,23,17,26,19,20,22,25,28,41,61,47,49,46,50,52,48,51,53,54,55,56,57,58,59,60/E:(1,2)(3,4)(5,6)(13,14)(17,18)(19,20)(21,22)(55,56)(57,58)/F:m/E:m/CRV:53.5,61.6/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d5;d1;s2;;;;;;d9;s9d10;s1d2;s3;s4d11;s5;s12d19;s10d13;s11d17;s6d12;s7d8;s15;s16;d26;s17;s26;s27;s30;;;;;s34;s35;s32;s33;s32s33;s29s31;s41;s41;s27;s40;s13d25;s14s25;s18s34s35;s19s45;s28;s20;s36s37s44;d28;d51;d51;;;s38s39;s21s22;s23s50d56d57;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s47;s49;s50;s52;/rC:-2.3111,-5.7249,0;-2.6107,-7.4338,0;-4.1266,1.3636,0;-4.1208,.3636,0;-3.2854,6.8816,0;-3.2795,5.8764,0;-1.321,-5.8985,0;-1.6206,-7.6074,0;2.6938,1.3168,0;.868,1.5137,0;-2.3857,.3687,0;-5.0145,5.8662,0;;3.2858,.5022,0;1.736,1.0058,0;-2.9509,-6.4935,0;-3.2575,1.8687,0;-3.2547,-.1364,0;-4.1558,7.374,0;-5.0204,6.8714,0;0,1.0058,0;-2.3827,1.3739,0;-4.1441,5.3636,0;-.9707,-6.8406,0;1.736,-.0013,0;-4.6747,-6.1913,0;-5.019,-5.2524,0;-3.2634,2.8687,0;-5.3211,-6.961,0;-6.0032,-5.0754,0;-6.6497,-5.8452,0;-.8037,9.9385,0;-2.437,10.5239,0;-4.1199,-1.6353,0;-2.3851,-1.6327,0;-4.1185,-2.6404,0;-2.3837,-2.6378,0;-.4646,10.8848,0;-2.0978,11.4702,0;-1.7882,9.7629,0;-6.3119,-6.7919,0;-6.3093,-8.5419,0;-8.0361,-7.0915,0;-4.3758,-4.4867,0;-3.2986,8.879,0;.868,-.4979,0;2.6938,-.3126,0;-3.2533,-1.1364,0;-4.1617,8.374,0;-4.1323,3.3636,0;-5.8886,7.3676,0;-3.2503,-3.1466,0;-2.4003,3.3738,0;-6.7524,6.8638,0;-5.893,8.3676,0;-3.1382,4.3695,0;-5.1382,4.3578,0;-1.1099,11.6554,0;-1.5181,1.8764,0;-4.1382,4.3636,0;.0142,-7.0133,0;-2.4833,-5.2555,0;-2.9323,-7.8167,0;-4.5607,1.6117,0;-4.5531,.1123,0;-2.8543,7.1347,0;-2.8443,5.6302,0;-1.0011,-5.5142,0;-1.4505,-8.0776,0;2.8483,1.7923,0;.868,2.0137,0;-1.9527,.1187,0;-5.4468,5.615,0;-.4327,-.2506,0;3.7858,.5022,0;-4.8878,-7.2104,0;-5.4905,-7.4314,0;-6.4359,-4.8248,0;-5.8311,-4.606,0;-7.0838,-6.0932,0;-6.9702,-5.4614,0;-.8023,9.4385,0;-.311,9.8536,0;-2.8715,10.7714,0;-2.7558,10.1387,0;-4.2908,-1.1654,0;-4.6123,-1.7224,0;-1.8925,-1.7184,0;-2.2157,-1.1623,0;-4.6108,-2.5533,0;-4.2906,-3.1098,0;-2.2102,-3.1068,0;-1.8916,-2.5493,0;-.0308,10.636,0;-.1435,11.2681,0;-2.1022,11.9702,0;-2.5908,11.5536,0;-1.6154,9.2937,0;-5.8093,-8.5411,0;-6.8093,-8.5426,0;-6.3086,-9.0419,0;-7.9505,-7.5842,0;-8.1217,-6.5989,0;-8.5287,-7.1772,0;-3.993,-4.8082,0;-4.7587,-4.1651,0;-3.5512,9.3106,0;-3.0461,8.4475,0;2.8483,-.7881,0;-4.5962,8.6214,0;-4.5639,3.1111,0;-2.9276,-3.5285,0;

Duplicates DB11581_p0_t1;DB11581_p7_t0;DB11581_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.sdf

Formula	C₄₅H₅₁ClN₇O₇S
MW	869.45
InChIKey	LQBVNQSMGBZMKD-RGOZXSKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	112
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	119
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	7.1
logP	10.9449
PSA	184.29
MR	247.667
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.36104
PM7_Total_Energy_ev	-10019.47988
PM7_Electronic_Energy_ev	-125680.19779
PM7_Dipole_Debye	31.2949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.401
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	764.36
PM7_COSMO_Volue_cubic_ang	1032.59
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	10.401
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-7.115
PM7_Electronigativity_ev	7.115
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	7.702864424832623
OPENEYE_Name	4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]-~{N}-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILES	c1cc(ccc1C2=C(CCC(C2)(C)C)C[NH+]3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)N(=O)=O)NCC8CCOCC8)Cl
Canonical_SMILES	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)C[NH+]1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)NS(=O)(=O)c1ccc(c(c1)N(=O)=O)NCC1CCOCC1
InChI	1/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1/fC45H51ClN7O7S/h47,50-51H/q+1
InChI_3D	1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1
AuxInfo	1/1/N:42,43,1,2,7,8,4,6,3,5,30,9,32,33,31,14,36,37,34,35,38,39,10,11,12,29,45,13,44,40,16,15,27,24,18,21,23,17,26,19,20,22,25,28,41,61,47,49,46,50,52,48,51,53,54,55,56,57,58,59,60/E:(1,2)(3,4)(5,6)(13,14)(17,18)(19,20)(21,22)(55,56)(57,58)/F:m/E:m/CRV:53.5,61.6/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d5;d1;s2;;;;;;d9;s9d10;s1d2;s3;s4d11;s5;s12d19;s10d13;s11d17;s6d12;s7d8;s15;s16;d26;s17;s26;s27;s30;;;;;s34;s35;s32;s33;s32s33;s29s31;s41;s41;s27;s40;s13d25;s14s25;s18s34s35;s19s45;s28;s20;s36s37s44;d28;d51;d51;;;s38s39;s21s22;s23s50d56d57;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s47;s49;s50;s52;/rC:-2.3111,-5.7249,0;-2.6107,-7.4338,0;-4.1266,1.3636,0;-4.1208,.3636,0;-3.2854,6.8816,0;-3.2795,5.8764,0;-1.321,-5.8985,0;-1.6206,-7.6074,0;2.6938,1.3168,0;.868,1.5137,0;-2.3857,.3687,0;-5.0145,5.8662,0;;3.2858,.5022,0;1.736,1.0058,0;-2.9509,-6.4935,0;-3.2575,1.8687,0;-3.2547,-.1364,0;-4.1558,7.374,0;-5.0204,6.8714,0;0,1.0058,0;-2.3827,1.3739,0;-4.1441,5.3636,0;-.9707,-6.8406,0;1.736,-.0013,0;-4.6747,-6.1913,0;-5.019,-5.2524,0;-3.2634,2.8687,0;-5.3211,-6.961,0;-6.0032,-5.0754,0;-6.6497,-5.8452,0;-.8037,9.9385,0;-2.437,10.5239,0;-4.1199,-1.6353,0;-2.3851,-1.6327,0;-4.1185,-2.6404,0;-2.3837,-2.6378,0;-.4646,10.8848,0;-2.0978,11.4702,0;-1.7882,9.7629,0;-6.3119,-6.7919,0;-6.3093,-8.5419,0;-8.0361,-7.0915,0;-4.3758,-4.4867,0;-3.2986,8.879,0;.868,-.4979,0;2.6938,-.3126,0;-3.2533,-1.1364,0;-4.1617,8.374,0;-4.1323,3.3636,0;-5.8886,7.3676,0;-3.2503,-3.1466,0;-2.4003,3.3738,0;-6.7524,6.8638,0;-5.893,8.3676,0;-3.1382,4.3695,0;-5.1382,4.3578,0;-1.1099,11.6554,0;-1.5181,1.8764,0;-4.1382,4.3636,0;.0142,-7.0133,0;-2.4833,-5.2555,0;-2.9323,-7.8167,0;-4.5607,1.6117,0;-4.5531,.1123,0;-2.8543,7.1347,0;-2.8443,5.6302,0;-1.0011,-5.5142,0;-1.4505,-8.0776,0;2.8483,1.7923,0;.868,2.0137,0;-1.9527,.1187,0;-5.4468,5.615,0;-.4327,-.2506,0;3.7858,.5022,0;-4.8878,-7.2104,0;-5.4905,-7.4314,0;-6.4359,-4.8248,0;-5.8311,-4.606,0;-7.0838,-6.0932,0;-6.9702,-5.4614,0;-.8023,9.4385,0;-.311,9.8536,0;-2.8715,10.7714,0;-2.7558,10.1387,0;-4.2908,-1.1654,0;-4.6123,-1.7224,0;-1.8925,-1.7184,0;-2.2157,-1.1623,0;-4.6108,-2.5533,0;-4.2906,-3.1098,0;-2.2102,-3.1068,0;-1.8916,-2.5493,0;-.0308,10.636,0;-.1435,11.2681,0;-2.1022,11.9702,0;-2.5908,11.5536,0;-1.6154,9.2937,0;-5.8093,-8.5411,0;-6.8093,-8.5426,0;-6.3086,-9.0419,0;-7.9505,-7.5842,0;-8.1217,-6.5989,0;-8.5287,-7.1772,0;-3.993,-4.8082,0;-4.7587,-4.1651,0;-3.5512,9.3106,0;-3.0461,8.4475,0;2.8483,-.7881,0;-4.5962,8.6214,0;-4.5639,3.1111,0;-2.9276,-3.5285,0;
Duplicates	DB11581_p0_t1;DB11581_p7_t0;DB11581_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t1.sdf