CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12486 (10251)

Formula C₃₆H₄₅N₃O₇S₂

MW 695.89

InChIKey XFLQIRAKKLNXRQ-DYWIBBNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 8.0654

PSA 175.79

MR 192.315

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.22643

PM7_Total_Energy_ev -8008.81229

PM7_Electronic_Energy_ev -87388.87234

PM7_Dipole_Debye 0.85931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 678.76

PM7_COSMO_Volue_cubic_ang 833.36

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.641037610029341

OPENEYE_Name 2-[[(2~{R})-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1$l^{6},5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-acetyl]amino]acetic acid

SMILES c1ccc(cc1)C(C(=O)NCC(=O)O)NC(=O)COc2cc3c(cc2SC)N(CC(CS3(=O)=O)(CCCC)CCCC)c4ccccc4

Canonical_SMILES CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)SC)OCC(=O)N[C@H](c1ccccc1)C(=O)NCC(=O)O

InChI 1/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/f/h37-38,41H

InChI_3D 1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1

AuxInfo 1/1/N:25,26,27,32,33,34,35,1,2,3,4,5,6,7,8,9,10,30,31,11,12,29,28,22,23,13,14,15,16,17,18,19,21,36,20,24,38,39,37,40,42,45,41,43,44,46,47,48/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(41,42)(44,45)/F:25,26,27,32,33,34,35,1,2,3,4,5,6,7,8,9,10,30,31,11,12,29,28,22,23,13,14,15,16,17,18,19,21,36,20,24,38,39,37,40,45,42,41,43,44,46,47,48/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(44,45)/CRV:48.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11;s12;s11d16;d12s15;;;;;;s22s23;;;;s19;s21;s24;s24;s25;s26;s30s32;s31s33;s13s20;s14s15s22;s20s29;s19s36;d19;d20;d21;;;s21;s16s28;s17s27;s18s23d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s39;s45;/rC:.2149,4.5126,0;2.2666,-4.801,0;.709,3.6431,0;.7158,5.3781,0;1.3097,-4.5105,0;3.0006,-4.1218,0;1.7142,3.6392,0;1.721,5.3742,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2253,4.5047,0;1.8162,-2.8417,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;4.8354,2.9945,0;4.9752,4.494,0;7.4786,5.3502,0;.436,-.9143,0;.4384,.9159,0;;-3.1317,-2.4884,0;-3.7146,2.9604,0;5.6887,-.5149,0;4.8315,1.9945,0;6.4786,5.3541,0;-.7829,-.6221,0;-1.3685,1.0907,0;-2.3488,-1.8663,0;-2.9326,2.3372,0;-1.5659,-1.2442,0;-2.1506,1.7139,0;3.9753,4.4979,0;1.4241,-1.1362,0;5.4786,5.358,0;3.9713,3.4979,0;5.7034,3.4911,0;5.4719,3.626,0;7.9752,4.4822,0;.9967,2.0435,0;2.2129,1.7626,0;7.982,6.2143,0;4.8276,.9945,0;4.8206,-1.0112,0;1.429,1.1418,0;-.2851,4.5145,0;2.3786,-5.2883,0;.4567,3.2115,0;.4668,5.8118,0;.9442,-4.8517,0;3.4784,-4.2691,0;1.9612,3.2045,0;1.9714,5.807,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-2.8207,-2.8799,0;-3.4428,-2.097,0;-3.5232,-2.7995,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;5.9369,-.949,0;5.4406,-.0808,0;6.1228,-.2667,0;5.3315,1.9925,0;4.3315,1.9965,0;6.4767,4.8541,0;6.4806,5.8541,0;-.4719,-1.0136,0;-1.094,-.2306,0;-1.0569,1.4817,0;-1.6802,.6997,0;-2.6598,-1.4749,0;-2.0377,-2.2578,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.8389,2.1049,0;-2.4622,1.3229,0;3.9772,4.9979,0;5.2303,5.792,0;3.5374,3.2496,0;8.482,6.2123,0;

Duplicates DB12486

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.sdf

Formula	C₃₆H₄₅N₃O₇S₂
MW	695.89
InChIKey	XFLQIRAKKLNXRQ-DYWIBBNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	8.0654
PSA	175.79
MR	192.315
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.22643
PM7_Total_Energy_ev	-8008.81229
PM7_Electronic_Energy_ev	-87388.87234
PM7_Dipole_Debye	0.85931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	678.76
PM7_COSMO_Volue_cubic_ang	833.36
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.641037610029341
OPENEYE_Name	2-[[(2~{R})-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1$l^{6},5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-acetyl]amino]acetic acid
SMILES	c1ccc(cc1)C(C(=O)NCC(=O)O)NC(=O)COc2cc3c(cc2SC)N(CC(CS3(=O)=O)(CCCC)CCCC)c4ccccc4
Canonical_SMILES	CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)SC)OCC(=O)N[C@H](c1ccccc1)C(=O)NCC(=O)O
InChI	1/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/f/h37-38,41H
InChI_3D	1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
AuxInfo	1/1/N:25,26,27,32,33,34,35,1,2,3,4,5,6,7,8,9,10,30,31,11,12,29,28,22,23,13,14,15,16,17,18,19,21,36,20,24,38,39,37,40,42,45,41,43,44,46,47,48/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(41,42)(44,45)/F:25,26,27,32,33,34,35,1,2,3,4,5,6,7,8,9,10,30,31,11,12,29,28,22,23,13,14,15,16,17,18,19,21,36,20,24,38,39,37,40,45,42,41,43,44,46,47,48/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(44,45)/CRV:48.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11;s12;s11d16;d12s15;;;;;;s22s23;;;;s19;s21;s24;s24;s25;s26;s30s32;s31s33;s13s20;s14s15s22;s20s29;s19s36;d19;d20;d21;;;s21;s16s28;s17s27;s18s23d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s39;s45;/rC:.2149,4.5126,0;2.2666,-4.801,0;.709,3.6431,0;.7158,5.3781,0;1.3097,-4.5105,0;3.0006,-4.1218,0;1.7142,3.6392,0;1.721,5.3742,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2253,4.5047,0;1.8162,-2.8417,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;4.8354,2.9945,0;4.9752,4.494,0;7.4786,5.3502,0;.436,-.9143,0;.4384,.9159,0;;-3.1317,-2.4884,0;-3.7146,2.9604,0;5.6887,-.5149,0;4.8315,1.9945,0;6.4786,5.3541,0;-.7829,-.6221,0;-1.3685,1.0907,0;-2.3488,-1.8663,0;-2.9326,2.3372,0;-1.5659,-1.2442,0;-2.1506,1.7139,0;3.9753,4.4979,0;1.4241,-1.1362,0;5.4786,5.358,0;3.9713,3.4979,0;5.7034,3.4911,0;5.4719,3.626,0;7.9752,4.4822,0;.9967,2.0435,0;2.2129,1.7626,0;7.982,6.2143,0;4.8276,.9945,0;4.8206,-1.0112,0;1.429,1.1418,0;-.2851,4.5145,0;2.3786,-5.2883,0;.4567,3.2115,0;.4668,5.8118,0;.9442,-4.8517,0;3.4784,-4.2691,0;1.9612,3.2045,0;1.9714,5.807,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-2.8207,-2.8799,0;-3.4428,-2.097,0;-3.5232,-2.7995,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;5.9369,-.949,0;5.4406,-.0808,0;6.1228,-.2667,0;5.3315,1.9925,0;4.3315,1.9965,0;6.4767,4.8541,0;6.4806,5.8541,0;-.4719,-1.0136,0;-1.094,-.2306,0;-1.0569,1.4817,0;-1.6802,.6997,0;-2.6598,-1.4749,0;-2.0377,-2.2578,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.8389,2.1049,0;-2.4622,1.3229,0;3.9772,4.9979,0;5.2303,5.792,0;3.5374,3.2496,0;8.482,6.2123,0;
Duplicates	DB12486
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12486.sdf