CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09065_p7 (8711)

Formula C₄₀H₅₄N₇O₅S₂

MW 777.03

InChIKey ZCIGNRJZKPOIKD-MQUJTWQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 7.3255

PSA 195.7

MR 217.828

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.28977

PM7_Total_Energy_ev -8770.16557

PM7_Electronic_Energy_ev -117591.70593

PM7_Dipole_Debye 11.39419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.395

PM7_LUMO_Energy_ev -3.153

PM7_COSMO_Area_square_ang 657.89

PM7_COSMO_Volue_cubic_ang 986.97

PM7_Electron_Affinity_ev 3.153

PM7_Ionization_Energy_ev 11.395

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -7.274

PM7_Electronigativity_ev 7.274

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 6.4196889104586266

OPENEYE_Name thiazol-5-ylmethyl ~{N}-[(1~{R},4~{R})-1-benzyl-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholin-4-ium-4-yl-butanoyl]amino]-5-phenyl-pentyl]carbamate

SMILES c1ccc(cc1)CC(CCC(Cc2ccccc2)NC(=O)OCc3cncs3)NC(=O)C(CC[NH+]4CCOCC4)NC(=O)N(C)Cc5csc(n5)C(C)C

Canonical_SMILES O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CC[NH+]1CCOCC1)OCc1cncs1

InChI 1/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/p+1/fC40H54N7O5S2/h42,44-45,47H/q+1

InChI_3D 1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/p+1/t32-,33-,36+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,9,10,33,34,35,36,22,23,24,25,29,30,11,31,32,12,13,37,14,15,39,40,16,17,38,19,18,20,21,41,44,42,46,45,47,43,48,49,50,51,52,53,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;s22;s23;;;;s14;s15;s16;s17;;s33;;s35;s18s26s27;s19s35;s29s33;s30s34;s11d13;s16d18;s22s23s36;s19s39;s20s38;s21s40;s20s28s31;d19;d20;d21;s24s25;s21s32;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s44;s45;s46;s43;/rC:3.8589,-7.9633,0;-3.6985,1.061,0;4.2045,-7.0249,0;2.8744,-8.1389,0;-4.0442,.1226,0;-2.714,1.2365,0;3.5592,-6.2543,0;2.229,-7.3682,0;-3.3988,-.6481,0;-2.0686,.4659,0;-1.2392,-6.6892,0;7.863,-4.1869,0;-2.3652,-7.8564,0;2.5681,-6.422,0;-2.4078,-.4803,0;7.0326,-4.7442,0;-2.1389,-6.2527,0;8.3099,-5.7436,0;2.5085,-4.0145,0;4.9812,-3.0734,0;-1.7176,-3.6407,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.6979,-6.0148,0;8.0388,-7.1316,0;4.3872,-4.7004,0;1.4445,-5.0803,0;-1.7657,-1.247,0;6.0933,-4.4013,0;-2.3116,-5.2677,0;.1604,-3.547,0;-.4816,-2.7803,0;2.6331,-2.6058,0;1.9911,-1.8392,0;8.8683,-6.5732,0;3.2752,-3.3725,0;.8025,-4.3137,0;-1.1237,-2.0137,0;-1.3791,-7.6808,0;7.309,-5.7067,0;.8675,-.4975,0;1.5691,-3.6716,0;4.0418,-2.7305,0;-1.8903,-2.6557,0;5.1539,-4.0584,0;2.6812,-4.9995,0;5.7479,-2.4313,0;-.7783,-3.9836,0;.8675,1.5129,0;-2.4843,-4.2827,0;8.6535,-4.7997,0;-2.8366,-6.9694,0;4.1799,-8.3466,0;-4.0195,1.4443,0;4.6972,-6.9393,0;2.7036,-8.6088,0;-4.5368,.0369,0;-2.5432,1.7065,0;3.732,-5.7851,0;1.7368,-7.456,0;-3.5717,-1.1172,0;-1.5764,.5537,0;-.7979,-6.4541,0;7.88,-3.6872,0;-2.5841,-8.306,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.4187,-5.6,0;9.9771,-6.4296,0;10.1127,-5.7356,0;8.318,-7.5464,0;7.7596,-6.7168,0;7.624,-7.4108,0;4.0662,-4.3171,0;4.0039,-5.0214,0;4.7083,-5.0837,0;1.8279,-4.7593,0;1.0612,-5.4014,0;-2.149,-1.568,0;-1.3824,-.926,0;6.2647,-3.9316,0;5.9218,-4.871,0;-1.8191,-5.1814,0;-2.8041,-5.3541,0;-.2229,-3.868,0;.5438,-3.226,0;-.0983,-2.4593,0;-.8649,-3.1014,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.1475,-6.988,0;3.5962,-3.7558,0;.4191,-4.6347,0;-.7403,-1.6926,0;1.4828,-3.1791,0;3.9555,-2.238,0;-2.36,-2.4842,0;.5465,-.8808,0;

Duplicates DB09065_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.sdf

Formula	C₄₀H₅₄N₇O₅S₂
MW	777.03
InChIKey	ZCIGNRJZKPOIKD-MQUJTWQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	7.3255
PSA	195.7
MR	217.828
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.28977
PM7_Total_Energy_ev	-8770.16557
PM7_Electronic_Energy_ev	-117591.70593
PM7_Dipole_Debye	11.39419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.395
PM7_LUMO_Energy_ev	-3.153
PM7_COSMO_Area_square_ang	657.89
PM7_COSMO_Volue_cubic_ang	986.97
PM7_Electron_Affinity_ev	3.153
PM7_Ionization_Energy_ev	11.395
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-7.274
PM7_Electronigativity_ev	7.274
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	6.4196889104586266
OPENEYE_Name	thiazol-5-ylmethyl ~{N}-[(1~{R},4~{R})-1-benzyl-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholin-4-ium-4-yl-butanoyl]amino]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(CCC(Cc2ccccc2)NC(=O)OCc3cncs3)NC(=O)C(CC[NH+]4CCOCC4)NC(=O)N(C)Cc5csc(n5)C(C)C
Canonical_SMILES	O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CC[NH+]1CCOCC1)OCc1cncs1
InChI	1/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/p+1/fC40H54N7O5S2/h42,44-45,47H/q+1
InChI_3D	1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/p+1/t32-,33-,36+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,9,10,33,34,35,36,22,23,24,25,29,30,11,31,32,12,13,37,14,15,39,40,16,17,38,19,18,20,21,41,44,42,46,45,47,43,48,49,50,51,52,53,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;s22;s23;;;;s14;s15;s16;s17;;s33;;s35;s18s26s27;s19s35;s29s33;s30s34;s11d13;s16d18;s22s23s36;s19s39;s20s38;s21s40;s20s28s31;d19;d20;d21;s24s25;s21s32;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s44;s45;s46;s43;/rC:3.8589,-7.9633,0;-3.6985,1.061,0;4.2045,-7.0249,0;2.8744,-8.1389,0;-4.0442,.1226,0;-2.714,1.2365,0;3.5592,-6.2543,0;2.229,-7.3682,0;-3.3988,-.6481,0;-2.0686,.4659,0;-1.2392,-6.6892,0;7.863,-4.1869,0;-2.3652,-7.8564,0;2.5681,-6.422,0;-2.4078,-.4803,0;7.0326,-4.7442,0;-2.1389,-6.2527,0;8.3099,-5.7436,0;2.5085,-4.0145,0;4.9812,-3.0734,0;-1.7176,-3.6407,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.6979,-6.0148,0;8.0388,-7.1316,0;4.3872,-4.7004,0;1.4445,-5.0803,0;-1.7657,-1.247,0;6.0933,-4.4013,0;-2.3116,-5.2677,0;.1604,-3.547,0;-.4816,-2.7803,0;2.6331,-2.6058,0;1.9911,-1.8392,0;8.8683,-6.5732,0;3.2752,-3.3725,0;.8025,-4.3137,0;-1.1237,-2.0137,0;-1.3791,-7.6808,0;7.309,-5.7067,0;.8675,-.4975,0;1.5691,-3.6716,0;4.0418,-2.7305,0;-1.8903,-2.6557,0;5.1539,-4.0584,0;2.6812,-4.9995,0;5.7479,-2.4313,0;-.7783,-3.9836,0;.8675,1.5129,0;-2.4843,-4.2827,0;8.6535,-4.7997,0;-2.8366,-6.9694,0;4.1799,-8.3466,0;-4.0195,1.4443,0;4.6972,-6.9393,0;2.7036,-8.6088,0;-4.5368,.0369,0;-2.5432,1.7065,0;3.732,-5.7851,0;1.7368,-7.456,0;-3.5717,-1.1172,0;-1.5764,.5537,0;-.7979,-6.4541,0;7.88,-3.6872,0;-2.5841,-8.306,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.4187,-5.6,0;9.9771,-6.4296,0;10.1127,-5.7356,0;8.318,-7.5464,0;7.7596,-6.7168,0;7.624,-7.4108,0;4.0662,-4.3171,0;4.0039,-5.0214,0;4.7083,-5.0837,0;1.8279,-4.7593,0;1.0612,-5.4014,0;-2.149,-1.568,0;-1.3824,-.926,0;6.2647,-3.9316,0;5.9218,-4.871,0;-1.8191,-5.1814,0;-2.8041,-5.3541,0;-.2229,-3.868,0;.5438,-3.226,0;-.0983,-2.4593,0;-.8649,-3.1014,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.1475,-6.988,0;3.5962,-3.7558,0;.4191,-4.6347,0;-.7403,-1.6926,0;1.4828,-3.1791,0;3.9555,-2.238,0;-2.36,-2.4842,0;.5465,-.8808,0;
Duplicates	DB09065_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p7.sdf