CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13914 (11690)

Formula C₃₈H₅₁N₃O₁₂S₂

MW 805.95

InChIKey ULVBLFBUTQMAGZ-POELADSVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.69

logP 6.2178

PSA 238.02

MR 205.273

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.63789

PM7_Total_Energy_ev -9811.54773

PM7_Electronic_Energy_ev -116451.31482

PM7_Dipole_Debye 10.88618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 728.54

PM7_COSMO_Volue_cubic_ang 927.8

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.450665649205724

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-4-benzyloxy-6-[[3-[(3~{S},4~{R},5~{R})-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2~{H}-1$l^{6}-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES c1ccc(cc1)COC2C(C(OC(C2O)NC(=O)Nc3cccc(c3)C4c5cc(ccc5S(=O)(=O)CC(C4O)(CC)CCCC)N(C)C)COS(=O)(=O)O)O

Canonical_SMILES CCCC[C@]1(CC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1cccc(c1)NC(=O)N[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O)cc(cc2)N(C)C

InChI 1/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/f/h39-40,48H

InChI_3D 1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1

AuxInfo 1/1/N:30,29,31,32,37,35,38,1,2,3,4,6,7,5,8,9,10,36,11,12,33,34,20,15,13,16,17,14,26,18,21,24,25,23,22,27,19,28,39,40,41,49,50,48,42,43,44,45,46,51,52,53,47,54,55/E:(3,4)(9,10)(12,13)(46,47)(48,49,50)/F:30,29,31,32,37,35,38,1,2,3,4,6,7,5,8,9,10,36,11,12,33,34,20,15,13,16,17,14,26,18,21,24,25,23,22,27,19,28,39,40,41,49,50,48,42,43,44,51,45,46,52,53,47,54,55/E:(3,4)(9,10)(12,13)(46,47)(49,50)/CRV:54.6,55.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;;s5d11;s12;d6s7;d8s11;s9d12;s10d14;;;s13s14;s21;;s23;s23;s24;s25;s20s22;;;;;s15;s26;s28s29;s28;s30;s36s37;s16s19;s19s27;s17s31s32;d19;;;;;s26s27;s22;s24;s25;;s23s33;s34;s18s20d43d44;d45d46s51s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s48;s49;s50;s51;/rC:3.3225,14.0747,0;2.3258,14.1556,0;3.7561,13.1735,0;-.7607,3.6977,0;-.3245,2.7978,0;1.7568,13.327,0;3.1871,12.3449,0;-.1941,4.528,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.2391,3.5502,0;3.0895,1.006,0;.6725,2.7199,0;2.222,.5029,0;2.1846,12.4174,0;.8086,4.4585,0;3.9596,.4979,0;2.2192,-.5026,0;.9386,6.1857,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;.0619,9.326,0;-.7543,8.7481,0;.9728,8.9135,0;-.6584,7.7475,0;1.0687,7.9128,0;;-2.1531,-1.7108,0;-3.7146,2.9604,0;4.8315,1.9945,0;5.6916,.4911,0;1.6185,11.593,0;-2.4027,7.8891,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;-2.9326,2.3372,0;-2.1506,1.7139,0;1.3722,5.2846,0;1.5022,7.0117,0;4.8276,.9945,0;-.0585,6.2607,0;2.2065,-1.759,0;.9922,-2.0381,0;-4.3152,9.0478,0;-4.4771,7.0543,0;.2535,7.3248,0;.4377,1.9159,0;-1.5037,10.3295,0;2.7175,8.7769,0;-5.3929,8.132,0;1.0525,10.7687,0;-3.3994,7.9701,0;1.4241,-1.1362,0;-4.3961,8.051,0;3.6056,14.4869,0;2.111,14.6071,0;4.2546,13.1353,0;-1.2593,3.7345,0;-.6063,2.3848,0;1.2584,13.3675,0;3.4039,11.8943,0;-.4122,4.978,0;4.3887,-.7594,0;3.0816,-1.5052,0;1.7375,3.5112,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-.0492,1.0264,0;-.2942,9.677,0;-1.2363,8.6152,0;1.0974,9.3977,0;-.7858,7.264,0;1.5503,8.0471,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-2.5445,-2.0219,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;5.9433,.9232,0;5.4399,.0591,0;6.1237,.2394,0;1.2063,11.8761,0;2.0307,11.31,0;-2.3622,8.3875,0;-2.4432,7.3908,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-1.0569,1.4817,0;-1.6802,.6997,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.8389,2.1049,0;-2.4622,1.3229,0;1.8708,5.247,0;2.0008,6.9742,0;.8706,2.1662,0;-2.0021,10.3699,0;3.0005,9.1891,0;-5.607,8.5838,0;

Duplicates DB13914

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.sdf

Formula	C₃₈H₅₁N₃O₁₂S₂
MW	805.95
InChIKey	ULVBLFBUTQMAGZ-POELADSVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.69
logP	6.2178
PSA	238.02
MR	205.273
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.63789
PM7_Total_Energy_ev	-9811.54773
PM7_Electronic_Energy_ev	-116451.31482
PM7_Dipole_Debye	10.88618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	728.54
PM7_COSMO_Volue_cubic_ang	927.8
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.450665649205724
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-benzyloxy-6-[[3-[(3~{S},4~{R},5~{R})-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2~{H}-1$l^{6}-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1ccc(cc1)COC2C(C(OC(C2O)NC(=O)Nc3cccc(c3)C4c5cc(ccc5S(=O)(=O)CC(C4O)(CC)CCCC)N(C)C)COS(=O)(=O)O)O
Canonical_SMILES	CCCC[C@]1(CC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1cccc(c1)NC(=O)N[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O)cc(cc2)N(C)C
InChI	1/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/f/h39-40,48H
InChI_3D	1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1
AuxInfo	1/1/N:30,29,31,32,37,35,38,1,2,3,4,6,7,5,8,9,10,36,11,12,33,34,20,15,13,16,17,14,26,18,21,24,25,23,22,27,19,28,39,40,41,49,50,48,42,43,44,45,46,51,52,53,47,54,55/E:(3,4)(9,10)(12,13)(46,47)(48,49,50)/F:30,29,31,32,37,35,38,1,2,3,4,6,7,5,8,9,10,36,11,12,33,34,20,15,13,16,17,14,26,18,21,24,25,23,22,27,19,28,39,40,41,49,50,48,42,43,44,51,45,46,52,53,47,54,55/E:(3,4)(9,10)(12,13)(46,47)(49,50)/CRV:54.6,55.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;;s5d11;s12;d6s7;d8s11;s9d12;s10d14;;;s13s14;s21;;s23;s23;s24;s25;s20s22;;;;;s15;s26;s28s29;s28;s30;s36s37;s16s19;s19s27;s17s31s32;d19;;;;;s26s27;s22;s24;s25;;s23s33;s34;s18s20d43d44;d45d46s51s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s48;s49;s50;s51;/rC:3.3225,14.0747,0;2.3258,14.1556,0;3.7561,13.1735,0;-.7607,3.6977,0;-.3245,2.7978,0;1.7568,13.327,0;3.1871,12.3449,0;-.1941,4.528,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.2391,3.5502,0;3.0895,1.006,0;.6725,2.7199,0;2.222,.5029,0;2.1846,12.4174,0;.8086,4.4585,0;3.9596,.4979,0;2.2192,-.5026,0;.9386,6.1857,0;.436,-.9143,0;1.429,1.1418,0;.4384,.9159,0;.0619,9.326,0;-.7543,8.7481,0;.9728,8.9135,0;-.6584,7.7475,0;1.0687,7.9128,0;;-2.1531,-1.7108,0;-3.7146,2.9604,0;4.8315,1.9945,0;5.6916,.4911,0;1.6185,11.593,0;-2.4027,7.8891,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;-2.9326,2.3372,0;-2.1506,1.7139,0;1.3722,5.2846,0;1.5022,7.0117,0;4.8276,.9945,0;-.0585,6.2607,0;2.2065,-1.759,0;.9922,-2.0381,0;-4.3152,9.0478,0;-4.4771,7.0543,0;.2535,7.3248,0;.4377,1.9159,0;-1.5037,10.3295,0;2.7175,8.7769,0;-5.3929,8.132,0;1.0525,10.7687,0;-3.3994,7.9701,0;1.4241,-1.1362,0;-4.3961,8.051,0;3.6056,14.4869,0;2.111,14.6071,0;4.2546,13.1353,0;-1.2593,3.7345,0;-.6063,2.3848,0;1.2584,13.3675,0;3.4039,11.8943,0;-.4122,4.978,0;4.3887,-.7594,0;3.0816,-1.5052,0;1.7375,3.5112,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-.0492,1.0264,0;-.2942,9.677,0;-1.2363,8.6152,0;1.0974,9.3977,0;-.7858,7.264,0;1.5503,8.0471,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-2.5445,-2.0219,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;5.9433,.9232,0;5.4399,.0591,0;6.1237,.2394,0;1.2063,11.8761,0;2.0307,11.31,0;-2.3622,8.3875,0;-2.4432,7.3908,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-1.0569,1.4817,0;-1.6802,.6997,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.8389,2.1049,0;-2.4622,1.3229,0;1.8708,5.247,0;2.0008,6.9742,0;.8706,2.1662,0;-2.0021,10.3699,0;3.0005,9.1891,0;-5.607,8.5838,0;
Duplicates	DB13914
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13914.sdf