CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11581_p0_t0 (9299)

Formula C₄₅H₅₀ClN₇O₇S

MW 868.45

InChIKey LQBVNQSMGBZMKD-CUTIWVMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.49

logP 10.6221

PSA 186.93

MR 245.124

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.97401

PM7_Total_Energy_ev -10012.45949

PM7_Electronic_Energy_ev -123772.96444

PM7_Dipole_Debye 7.96293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 755.59

PM7_COSMO_Volue_cubic_ang 1016.76

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.9629822638374024

OPENEYE_Name 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-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)CN3CCN(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)CN1CCN(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)/f/h47,50H

InChI_3D 1S/C45H51ClN7O7S/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)(H,55,56)

AuxInfo 1/1/N:42,43,1,2,7,8,4,6,3,5,30,9,32,33,31,14,36,37,34,35,38,39,10,11,12,29,45,13,44,40,16,15,27,24,18,21,23,17,26,19,20,22,25,28,41,61,47,50,46,51,49,48,52,54,53,55,56,57,58,59,60/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:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36s37s44;s19s45;s28;s20;s52;d28;d52;;;s38s39;s21s22;s23s51d56d57;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;s50;s51;/rC:3.6759,4.167,0;5.4109,4.1721,0;-2.3929,4.3868,0;-1.5268,4.8868,0;-6.7306,.874,0;-5.8601,1.3766,0;3.6788,3.1618,0;5.4138,3.1669,0;2.6938,1.3168,0;.868,1.5137,0;-.655,3.3866,0;-6.7275,2.8792,0;;3.2858,.5022,0;1.736,1.0058,0;4.542,4.6671,0;-2.39,3.3816,0;-.6579,4.3918,0;-7.5952,1.3766,0;-7.5981,2.3766,0;0,1.0058,0;-1.521,2.8764,0;-5.8541,2.3817,0;4.5478,2.6567,0;1.736,-.0013,0;4.5369,6.417,0;3.6701,6.9158,0;-3.256,2.8816,0;5.4052,6.9234,0;3.6628,7.9158,0;4.5312,8.4222,0;-8.1157,-2.8118,0;-9.4459,-1.6978,0;1.0728,4.397,0;.1988,5.8955,0;1.941,4.9033,0;1.0671,6.4019,0;-8.7612,-3.5824,0;-10.0913,-2.4684,0;-8.4614,-1.8734,0;5.4068,7.9286,0;7.1309,7.6288,0;5.9949,9.5768,0;2.8063,6.412,0;-8.4613,-.1234,0;.868,-.4979,0;2.6938,-.3126,0;.2059,4.8956,0;1.9424,5.9083,0;-8.4613,.8766,0;-4.122,3.3816,0;-8.4648,2.8754,0;-8.4662,3.8754,0;-3.2561,1.8816,0;-9.3301,2.3741,0;-4.4881,2.0156,0;-5.488,3.7477,0;-9.7522,-3.4147,0;-1.5181,1.8764,0;-4.9881,2.8817,0;4.5507,1.6567,0;3.2425,4.4164,0;5.8428,4.424,0;-2.8263,4.6361,0;-1.5283,5.3868,0;-6.7314,.374,0;-5.4278,1.1253,0;3.2458,2.9119,0;5.8483,2.9194,0;2.8483,1.7923,0;.868,2.0137,0;-.2205,3.1391,0;-6.729,3.3792,0;-.4327,-.2506,0;3.7858,.5022,0;5.5773,6.454,0;5.8976,7.0105,0;3.4893,8.3847,0;3.171,7.8259,0;4.8494,8.8079,0;4.2073,8.8032,0;-7.6834,-2.5606,0;-7.7936,-3.1942,0;-9.8789,-1.4478,0;-9.2744,-1.2281,0;.7523,4.0131,0;1.3955,4.015,0;.0253,6.3645,0;-.293,5.8057,0;2.1131,4.4339,0;2.4334,4.9904,0;1.3853,6.7875,0;.7433,6.7829,0;-8.3274,-3.8312,0;-8.9299,-4.0531,0;-10.525,-2.7171,0;-10.4123,-2.0851,0;-7.9691,-1.7856,0;7.0452,7.1362,0;7.2165,8.1214,0;7.6235,7.5432,0;6.4658,9.4088,0;5.5239,9.7448,0;6.1629,10.0477,0;2.5544,6.8439,0;3.0581,5.9801,0;-8.9613,-.1234,0;-7.9613,-.1234,0;2.8483,-.7881,0;-8.8943,1.1266,0;-4.122,3.8816,0;

Duplicates DB11581_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.sdf

Formula	C₄₅H₅₀ClN₇O₇S
MW	868.45
InChIKey	LQBVNQSMGBZMKD-CUTIWVMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.49
logP	10.6221
PSA	186.93
MR	245.124
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.97401
PM7_Total_Energy_ev	-10012.45949
PM7_Electronic_Energy_ev	-123772.96444
PM7_Dipole_Debye	7.96293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	755.59
PM7_COSMO_Volue_cubic_ang	1016.76
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.9629822638374024
OPENEYE_Name	4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-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)CN3CCN(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)CN1CCN(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)/f/h47,50H
InChI_3D	1S/C45H51ClN7O7S/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)(H,55,56)
AuxInfo	1/1/N:42,43,1,2,7,8,4,6,3,5,30,9,32,33,31,14,36,37,34,35,38,39,10,11,12,29,45,13,44,40,16,15,27,24,18,21,23,17,26,19,20,22,25,28,41,61,47,50,46,51,49,48,52,54,53,55,56,57,58,59,60/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:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36s37s44;s19s45;s28;s20;s52;d28;d52;;;s38s39;s21s22;s23s51d56d57;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;s50;s51;/rC:3.6759,4.167,0;5.4109,4.1721,0;-2.3929,4.3868,0;-1.5268,4.8868,0;-6.7306,.874,0;-5.8601,1.3766,0;3.6788,3.1618,0;5.4138,3.1669,0;2.6938,1.3168,0;.868,1.5137,0;-.655,3.3866,0;-6.7275,2.8792,0;;3.2858,.5022,0;1.736,1.0058,0;4.542,4.6671,0;-2.39,3.3816,0;-.6579,4.3918,0;-7.5952,1.3766,0;-7.5981,2.3766,0;0,1.0058,0;-1.521,2.8764,0;-5.8541,2.3817,0;4.5478,2.6567,0;1.736,-.0013,0;4.5369,6.417,0;3.6701,6.9158,0;-3.256,2.8816,0;5.4052,6.9234,0;3.6628,7.9158,0;4.5312,8.4222,0;-8.1157,-2.8118,0;-9.4459,-1.6978,0;1.0728,4.397,0;.1988,5.8955,0;1.941,4.9033,0;1.0671,6.4019,0;-8.7612,-3.5824,0;-10.0913,-2.4684,0;-8.4614,-1.8734,0;5.4068,7.9286,0;7.1309,7.6288,0;5.9949,9.5768,0;2.8063,6.412,0;-8.4613,-.1234,0;.868,-.4979,0;2.6938,-.3126,0;.2059,4.8956,0;1.9424,5.9083,0;-8.4613,.8766,0;-4.122,3.3816,0;-8.4648,2.8754,0;-8.4662,3.8754,0;-3.2561,1.8816,0;-9.3301,2.3741,0;-4.4881,2.0156,0;-5.488,3.7477,0;-9.7522,-3.4147,0;-1.5181,1.8764,0;-4.9881,2.8817,0;4.5507,1.6567,0;3.2425,4.4164,0;5.8428,4.424,0;-2.8263,4.6361,0;-1.5283,5.3868,0;-6.7314,.374,0;-5.4278,1.1253,0;3.2458,2.9119,0;5.8483,2.9194,0;2.8483,1.7923,0;.868,2.0137,0;-.2205,3.1391,0;-6.729,3.3792,0;-.4327,-.2506,0;3.7858,.5022,0;5.5773,6.454,0;5.8976,7.0105,0;3.4893,8.3847,0;3.171,7.8259,0;4.8494,8.8079,0;4.2073,8.8032,0;-7.6834,-2.5606,0;-7.7936,-3.1942,0;-9.8789,-1.4478,0;-9.2744,-1.2281,0;.7523,4.0131,0;1.3955,4.015,0;.0253,6.3645,0;-.293,5.8057,0;2.1131,4.4339,0;2.4334,4.9904,0;1.3853,6.7875,0;.7433,6.7829,0;-8.3274,-3.8312,0;-8.9299,-4.0531,0;-10.525,-2.7171,0;-10.4123,-2.0851,0;-7.9691,-1.7856,0;7.0452,7.1362,0;7.2165,8.1214,0;7.6235,7.5432,0;6.4658,9.4088,0;5.5239,9.7448,0;6.1629,10.0477,0;2.5544,6.8439,0;3.0581,5.9801,0;-8.9613,-.1234,0;-7.9613,-.1234,0;2.8483,-.7881,0;-8.8943,1.1266,0;-4.122,3.8816,0;
Duplicates	DB11581_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11581_p0_t0.sdf