CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04595 (4905)

Formula C₃₅H₄₈N₆O₈

MW 680.8

InChIKey IDBWWEGDLCFCTD-PVNUSBMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.88

logP 3.976

PSA 197.83

MR 184.132

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.60158

PM7_Total_Energy_ev -8427.19169

PM7_Electronic_Energy_ev -91134.44216

PM7_Dipole_Debye 3.96025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 705.01

PM7_COSMO_Volue_cubic_ang 847.58

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.245

PM7_Global_Hardness_ev 4.6225

PM7_Global_Softness_ev 0.21633315305570577

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.155625

PM7_Electrophilicity_ev 2.8627236614386153

OPENEYE_Name benzyl (~{E},4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate

SMILES c1ccc(cc1)COC(=O)C=CC(CC2C(=O)NCC2)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)c3cc(on3)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C

InChI 1/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/f/h36-40H

InChI_3D 1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1

AuxInfo 1/1/N:23,24,25,26,21,22,1,2,3,4,5,12,11,18,19,29,6,28,27,34,35,9,32,7,20,30,31,8,14,33,16,10,15,13,17,37,38,39,40,41,36,44,46,42,45,43,47,49,48/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;;w11;s8;s11;;;;;s18;s10s18;s9;;;;;;s7;s20;;s12s28;s15s29;s16s22;s17;s23s24s29;s25s26s33;d8;s10s19;s13s32;s15s30;s17s31;s16s33;d10;d13;d14;d15;d16;d17;s9s36;s14s27;s1;s2;s3;s4;s5;s6;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s37;s38;s39;s40;s41;/rC:11.6195,8.4778,0;11.7258,7.4835,0;10.7077,8.8883,0;10.9118,6.8936,0;9.8937,8.2985,0;;9.9917,7.2981,0;1.0015,0,0;-.3065,.9518,0;10.986,2.8342,0;6.6494,5.9455,0;6.7528,4.9509,0;1.5883,-.8097,0;7.4592,6.5324,0;6.2633,3.5267,0;3.9038,-.2012,0;6.0345,.8908,0;10.4882,4.3733,0;11.4898,4.3737,0;10.1767,3.4215,0;-1.2577,1.2604,0;2.0777,.6145,0;3.6216,2.5162,0;3.1163,3.8371,0;6.1318,-1.3431,0;4.811,-1.8483,0;9.1819,6.7113,0;8.5789,4.1352,0;4.9424,3.0215,0;7.6658,4.5431,0;5.8555,2.6136,0;2.9908,.2067,0;5.6266,-.0222,0;4.0294,3.4293,0;5.2188,-.9353,0;1.3133,.9518,0;11.7986,3.4177,0;2.583,-.7064,0;7.258,3.63,0;5.4477,1.7006,0;4.7136,.3856,0;10.9835,1.8342,0;1.1805,-1.7228,0;7.3558,7.527,0;5.6765,4.3364,0;4.0072,-1.1958,0;7.0291,.9942,0;.5008,1.5426,0;8.3722,6.1245,0;12.0244,8.7713,0;12.1826,7.2802,0;10.6567,9.3857,0;10.965,6.3964,0;9.4378,8.5038,0;-.2944,-.4041,0;6.1929,6.1495,0;6.3479,4.6575,0;10.5407,4.8706,0;9.9992,4.4779,0;11.9789,4.4771,0;11.4377,4.8709,0;9.9266,2.9886,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.8738,.158,0;2.2817,1.071,0;1.6212,.8184,0;4.0781,2.3123,0;3.4176,2.0597,0;3.165,2.7202,0;3.3203,4.2937,0;2.6598,4.0411,0;2.9124,3.3806,0;5.9279,-1.7996,0;6.3358,-.8866,0;6.5884,-1.547,0;5.2675,-2.0522,0;4.3544,-1.6444,0;4.607,-2.3048,0;9.4754,6.3065,0;8.8885,7.1162,0;8.7828,4.5917,0;8.375,3.6787,0;4.7385,2.5649,0;5.1464,3.478,0;7.8697,4.9996,0;6.312,2.4097,0;3.1947,.6632,0;6.0832,-.2261,0;4.2333,3.8858,0;4.7623,-.7313,0;12.2735,3.2615,0;2.8764,-1.1113,0;7.5514,3.2251,0;4.9503,1.6489,0;4.6619,.883,0;

Duplicates DB04595

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.sdf

Formula	C₃₅H₄₈N₆O₈
MW	680.8
InChIKey	IDBWWEGDLCFCTD-PVNUSBMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.88
logP	3.976
PSA	197.83
MR	184.132
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.60158
PM7_Total_Energy_ev	-8427.19169
PM7_Electronic_Energy_ev	-91134.44216
PM7_Dipole_Debye	3.96025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	705.01
PM7_COSMO_Volue_cubic_ang	847.58
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.245
PM7_Global_Hardness_ev	4.6225
PM7_Global_Softness_ev	0.21633315305570577
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.155625
PM7_Electrophilicity_ev	2.8627236614386153
OPENEYE_Name	benzyl (~{E},4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES	c1ccc(cc1)COC(=O)C=CC(CC2C(=O)NCC2)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)c3cc(on3)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C
InChI	1/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/f/h36-40H
InChI_3D	1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
AuxInfo	1/1/N:23,24,25,26,21,22,1,2,3,4,5,12,11,18,19,29,6,28,27,34,35,9,32,7,20,30,31,8,14,33,16,10,15,13,17,37,38,39,40,41,36,44,46,42,45,43,47,49,48/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;;w11;s8;s11;;;;;s18;s10s18;s9;;;;;;s7;s20;;s12s28;s15s29;s16s22;s17;s23s24s29;s25s26s33;d8;s10s19;s13s32;s15s30;s17s31;s16s33;d10;d13;d14;d15;d16;d17;s9s36;s14s27;s1;s2;s3;s4;s5;s6;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s37;s38;s39;s40;s41;/rC:11.6195,8.4778,0;11.7258,7.4835,0;10.7077,8.8883,0;10.9118,6.8936,0;9.8937,8.2985,0;;9.9917,7.2981,0;1.0015,0,0;-.3065,.9518,0;10.986,2.8342,0;6.6494,5.9455,0;6.7528,4.9509,0;1.5883,-.8097,0;7.4592,6.5324,0;6.2633,3.5267,0;3.9038,-.2012,0;6.0345,.8908,0;10.4882,4.3733,0;11.4898,4.3737,0;10.1767,3.4215,0;-1.2577,1.2604,0;2.0777,.6145,0;3.6216,2.5162,0;3.1163,3.8371,0;6.1318,-1.3431,0;4.811,-1.8483,0;9.1819,6.7113,0;8.5789,4.1352,0;4.9424,3.0215,0;7.6658,4.5431,0;5.8555,2.6136,0;2.9908,.2067,0;5.6266,-.0222,0;4.0294,3.4293,0;5.2188,-.9353,0;1.3133,.9518,0;11.7986,3.4177,0;2.583,-.7064,0;7.258,3.63,0;5.4477,1.7006,0;4.7136,.3856,0;10.9835,1.8342,0;1.1805,-1.7228,0;7.3558,7.527,0;5.6765,4.3364,0;4.0072,-1.1958,0;7.0291,.9942,0;.5008,1.5426,0;8.3722,6.1245,0;12.0244,8.7713,0;12.1826,7.2802,0;10.6567,9.3857,0;10.965,6.3964,0;9.4378,8.5038,0;-.2944,-.4041,0;6.1929,6.1495,0;6.3479,4.6575,0;10.5407,4.8706,0;9.9992,4.4779,0;11.9789,4.4771,0;11.4377,4.8709,0;9.9266,2.9886,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.8738,.158,0;2.2817,1.071,0;1.6212,.8184,0;4.0781,2.3123,0;3.4176,2.0597,0;3.165,2.7202,0;3.3203,4.2937,0;2.6598,4.0411,0;2.9124,3.3806,0;5.9279,-1.7996,0;6.3358,-.8866,0;6.5884,-1.547,0;5.2675,-2.0522,0;4.3544,-1.6444,0;4.607,-2.3048,0;9.4754,6.3065,0;8.8885,7.1162,0;8.7828,4.5917,0;8.375,3.6787,0;4.7385,2.5649,0;5.1464,3.478,0;7.8697,4.9996,0;6.312,2.4097,0;3.1947,.6632,0;6.0832,-.2261,0;4.2333,3.8858,0;4.7623,-.7313,0;12.2735,3.2615,0;2.8764,-1.1113,0;7.5514,3.2251,0;4.9503,1.6489,0;4.6619,.883,0;
Duplicates	DB04595
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04595.sdf