CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14760_s0 (12008)

Formula C₃₆H₆₁N₅O₇S

MW 707.97

InChIKey RICZEKWVNZFTNZ-YOOLIYLNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5

logP 6.2045

PSA 179.23

MR 194.637

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.64759

PM7_Total_Energy_ev -8421.80625

PM7_Electronic_Energy_ev -111985.92126

PM7_Dipole_Debye 5.36168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 615.77

PM7_COSMO_Volue_cubic_ang 919.8

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.5542109540833424

OPENEYE_Name (1~{R},2~{S},5~{S})-3-[(2~{R})-2-[[1-(~{tert}-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{R})-1-[2-(cyclopropylamino)-2-oxo-acetyl]pentyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES C(=O)(C(=O)NC1CC1)C(CCCC)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C

Canonical_SMILES CCCC[C@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@@H](C(C)(C)C)NC(=O)NC1(CCCCC1)CS(=O)(=O)C(C)(C)C

InChI 1/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/f/h37-40H

InChI_3D 1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,28-/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,27,28,20,21,30,31,6,7,8,32,9,10,11,12,13,29,17,15,33,16,14,1,34,3,2,4,5,35,36,18,19,38,39,41,40,37,42,44,43,45,46,47,48,49/E:(2,3,4)(5,6,7)(8,9)(13,14)(16,17)(18,19)(47,48)/F:m/E:m/CRV:49.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s6;;s9;s7;s8;;s3;s13;s14s15;s9s10;s15s16;s11s12;s18;s18;;;;;;;;s19;s22;s30;s31;s1s32;s4;s23s24s25s34;s26s27s28;s4s13s14;s2s17;s3s33;s5s19;s5s34;d1;d2;d3;d4;d5;;;s29s36d47d48;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;s40;s41;/rC:1.7875,-3.8325,0;1.683,-4.827,0;1.2997,-2.4077,0;-1.75,0,0;-3.116,-.634,0;-2.6868,-4.4215,0;-3.6707,-4.5999,0;-2.3439,-3.4821,0;3.3504,-6.6861,0;2.6314,-7.381,0;-4.3184,-3.8312,0;-2.9915,-2.7133,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.3876,-6.4093,0;2.405,-.0001,0;-3.9821,-2.884,0;3.53,1.3404,0;3.0477,-.7662,0;6.3552,-1.7986,0;-3.25,2.5981,0;-1.884,2.2321,0;-3.616,1.2321,0;-8.6631,-2.0776,0;-7.5078,-1.2618,0;-7.8474,-3.2328,0;-5.7066,-2.5869,0;5.4416,-2.2054,0;4.5281,-2.6122,0;3.6146,-3.0189,0;2.701,-3.4257,0;-2.25,.866,0;-2.75,1.7321,0;-7.6776,-2.2473,0;;2.4921,-5.4148,0;2.2943,-2.5122,0;-3.9821,-1.134,0;-3.116,.366,0;.9785,-3.2447,0;.7695,-5.2338,0;.712,-3.2167,0;-2.25,-.866,0;-2.25,-1.134,0;-6.8619,-3.4026,0;-6.5224,-1.4316,0;-6.6921,-2.4171,0;-2.1943,-4.5078,0;-2.6853,-4.9215,0;-3.4979,-5.0691,0;-4.103,-4.8512,0;-2.0228,-3.0987,0;-1.9108,-3.7321,0;3.755,-6.98,0;3.5698,-6.2368,0;2.1748,-7.5849,0;2.9113,-7.7954,0;-4.6383,-4.2155,0;-4.7529,-3.5837,0;-3.1616,-2.2431,0;-2.5585,-2.4633,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;1.8888,-6.4445,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.4308,-.4449,0;2.6647,-1.0876,0;3.3691,-1.1493,0;6.5586,-2.2554,0;6.1518,-1.3419,0;6.8119,-1.5952,0;-3.683,2.3481,0;-2.817,2.8481,0;-3.5,3.0311,0;-2.134,2.6651,0;-1.634,1.799,0;-1.451,2.4821,0;-3.366,.799,0;-3.866,1.6651,0;-4.049,.9821,0;-8.748,-2.5703,0;-8.5782,-1.5848,0;-9.1558,-1.9927,0;-8.0006,-1.177,0;-7.423,-.7691,0;-7.0151,-1.3467,0;-8.3401,-3.1479,0;-7.3546,-3.3177,0;-7.9323,-3.7256,0;-5.7915,-3.0796,0;-5.6218,-2.0941,0;5.2383,-1.7486,0;5.645,-2.6622,0;4.7315,-3.0689,0;4.3247,-2.1554,0;3.818,-3.4757,0;3.4112,-2.5622,0;2.9044,-3.8825,0;-1.817,1.116,0;2.9488,-5.2114,0;2.5882,-2.1077,0;-4.4151,-.884,0;-3.549,.616,0;

Duplicates DB14760_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.sdf

Formula	C₃₆H₆₁N₅O₇S
MW	707.97
InChIKey	RICZEKWVNZFTNZ-YOOLIYLNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5
logP	6.2045
PSA	179.23
MR	194.637
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.64759
PM7_Total_Energy_ev	-8421.80625
PM7_Electronic_Energy_ev	-111985.92126
PM7_Dipole_Debye	5.36168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	615.77
PM7_COSMO_Volue_cubic_ang	919.8
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.5542109540833424
OPENEYE_Name	(1~{R},2~{S},5~{S})-3-[(2~{R})-2-[[1-(~{tert}-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{R})-1-[2-(cyclopropylamino)-2-oxo-acetyl]pentyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	C(=O)(C(=O)NC1CC1)C(CCCC)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C
Canonical_SMILES	CCCC[C@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@@H](C(C)(C)C)NC(=O)NC1(CCCCC1)CS(=O)(=O)C(C)(C)C
InChI	1/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/f/h37-40H
InChI_3D	1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,28-/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,27,28,20,21,30,31,6,7,8,32,9,10,11,12,13,29,17,15,33,16,14,1,34,3,2,4,5,35,36,18,19,38,39,41,40,37,42,44,43,45,46,47,48,49/E:(2,3,4)(5,6,7)(8,9)(13,14)(16,17)(18,19)(47,48)/F:m/E:m/CRV:49.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s6;;s9;s7;s8;;s3;s13;s14s15;s9s10;s15s16;s11s12;s18;s18;;;;;;;;s19;s22;s30;s31;s1s32;s4;s23s24s25s34;s26s27s28;s4s13s14;s2s17;s3s33;s5s19;s5s34;d1;d2;d3;d4;d5;;;s29s36d47d48;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;s40;s41;/rC:1.7875,-3.8325,0;1.683,-4.827,0;1.2997,-2.4077,0;-1.75,0,0;-3.116,-.634,0;-2.6868,-4.4215,0;-3.6707,-4.5999,0;-2.3439,-3.4821,0;3.3504,-6.6861,0;2.6314,-7.381,0;-4.3184,-3.8312,0;-2.9915,-2.7133,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.3876,-6.4093,0;2.405,-.0001,0;-3.9821,-2.884,0;3.53,1.3404,0;3.0477,-.7662,0;6.3552,-1.7986,0;-3.25,2.5981,0;-1.884,2.2321,0;-3.616,1.2321,0;-8.6631,-2.0776,0;-7.5078,-1.2618,0;-7.8474,-3.2328,0;-5.7066,-2.5869,0;5.4416,-2.2054,0;4.5281,-2.6122,0;3.6146,-3.0189,0;2.701,-3.4257,0;-2.25,.866,0;-2.75,1.7321,0;-7.6776,-2.2473,0;;2.4921,-5.4148,0;2.2943,-2.5122,0;-3.9821,-1.134,0;-3.116,.366,0;.9785,-3.2447,0;.7695,-5.2338,0;.712,-3.2167,0;-2.25,-.866,0;-2.25,-1.134,0;-6.8619,-3.4026,0;-6.5224,-1.4316,0;-6.6921,-2.4171,0;-2.1943,-4.5078,0;-2.6853,-4.9215,0;-3.4979,-5.0691,0;-4.103,-4.8512,0;-2.0228,-3.0987,0;-1.9108,-3.7321,0;3.755,-6.98,0;3.5698,-6.2368,0;2.1748,-7.5849,0;2.9113,-7.7954,0;-4.6383,-4.2155,0;-4.7529,-3.5837,0;-3.1616,-2.2431,0;-2.5585,-2.4633,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;1.8888,-6.4445,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.4308,-.4449,0;2.6647,-1.0876,0;3.3691,-1.1493,0;6.5586,-2.2554,0;6.1518,-1.3419,0;6.8119,-1.5952,0;-3.683,2.3481,0;-2.817,2.8481,0;-3.5,3.0311,0;-2.134,2.6651,0;-1.634,1.799,0;-1.451,2.4821,0;-3.366,.799,0;-3.866,1.6651,0;-4.049,.9821,0;-8.748,-2.5703,0;-8.5782,-1.5848,0;-9.1558,-1.9927,0;-8.0006,-1.177,0;-7.423,-.7691,0;-7.0151,-1.3467,0;-8.3401,-3.1479,0;-7.3546,-3.3177,0;-7.9323,-3.7256,0;-5.7915,-3.0796,0;-5.6218,-2.0941,0;5.2383,-1.7486,0;5.645,-2.6622,0;4.7315,-3.0689,0;4.3247,-2.1554,0;3.818,-3.4757,0;3.4112,-2.5622,0;2.9044,-3.8825,0;-1.817,1.116,0;2.9488,-5.2114,0;2.5882,-2.1077,0;-4.4151,-.884,0;-3.549,.616,0;
Duplicates	DB14760_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14760_s0.sdf