CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11938_p0 (9657)

Formula C₃₆H₅₃N₇O₆

MW 679.86

InChIKey FWMNVWWHGCHHJJ-AWJDBVQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 104

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.35

logP 4.0446

PSA 222.97

MR 190.29

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.64717

PM7_Total_Energy_ev -8214.81421

PM7_Electronic_Energy_ev -98057.18439

PM7_Dipole_Debye 3.36426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 645.94

PM7_COSMO_Volue_cubic_ang 880.01

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 2.4236138883078855

OPENEYE_Name 4-amino-1-[(2~{R})-6-amino-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCC(CC2)(C(=O)O)N)CCCCN)CC(C)C)Cc3ccccc3)N

Canonical_SMILES NCCCC[C@H](C(=O)N1CC[C@](CC1)(N)C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1)CC(C)C

InChI 1/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/f/h40-42,48H

InChI_3D 1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,44,49/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(48,49)/F:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,49,44/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s13s18s19;;;s11;s12;;s27;s27;;s28;s14s29;s15s30;s16s25;s17s26;s23s24s30;s14s20s21;s22;s31;s34;s15s32;s17s33;s16s35;d13;d14;d15;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s49;/rC:8.0712,-.7628,0;5.2462,7.3651,0;8.0741,.2373,0;7.2066,-1.2653,0;5.7488,6.5005,0;4.2462,7.368,0;7.2036,.7399,0;6.3361,-.7627,0;5.2462,5.63,0;3.7436,6.4975,0;6.3301,.2424,0;4.241,5.624,0;1.1236,-1.3417,0;0,3.0104,0;.634,4.3764,0;3.732,1.7425,0;2,3.7425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2679,7.4745,0;2.634,7.8405,0;5.4641,.7424,0;3.366,4.1085,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;1.634,6.1085,0;-4.3301,5.5104,0;-.866,3.5104,0;1.134,5.2425,0;4.5981,1.2425,0;2.866,3.2425,0;2.134,6.9745,0;0,2.0104,0;-1.1236,-1.3417,0;-5.1962,6.0104,0;4.0981,.3764,0;-.366,4.3764,0;2,4.7425,0;3.732,2.7425,0;.7807,-2.281,0;.866,3.5104,0;1.134,3.5104,0;2.866,1.2425,0;1.134,3.2425,0;2.1086,-1.169,0;8.5042,-1.0128,0;5.4962,7.7981,0;8.5075,.4866,0;7.2073,-1.7653,0;6.2488,6.5012,0;3.9968,7.8014,0;7.205,1.2399,0;5.9038,-1.014,0;5.4974,5.1977,0;3.2436,6.4989,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0179,7.0415,0;.8349,7.7245,0;1.5179,7.9075,0;2.201,8.0905,0;3.067,7.5905,0;2.884,8.2735,0;5.7141,1.1755,0;5.2141,.3094,0;3.799,3.8585,0;2.933,4.3585,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.201,6.3585,0;2.067,5.8585,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-1.116,3.0774,0;.701,5.4925,0;4.8481,1.6755,0;2.616,2.8094,0;2.567,6.7245,0;-1.6161,-1.2553,0;-.9521,-1.8113,0;-5.6292,5.7604,0;-5.1962,6.5104,0;3.5981,.3764,0;4.3481,-.0566,0;-.616,4.8094,0;2.433,4.9925,0;4.1651,2.9925,0;2.4296,-1.5523,0;

Duplicates DB11938_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.sdf

Formula	C₃₆H₅₃N₇O₆
MW	679.86
InChIKey	FWMNVWWHGCHHJJ-AWJDBVQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	104
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.35
logP	4.0446
PSA	222.97
MR	190.29
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.64717
PM7_Total_Energy_ev	-8214.81421
PM7_Electronic_Energy_ev	-98057.18439
PM7_Dipole_Debye	3.36426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	645.94
PM7_COSMO_Volue_cubic_ang	880.01
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	2.4236138883078855
OPENEYE_Name	4-amino-1-[(2~{R})-6-amino-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCC(CC2)(C(=O)O)N)CCCCN)CC(C)C)Cc3ccccc3)N
Canonical_SMILES	NCCCC[C@H](C(=O)N1CC[C@](CC1)(N)C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1)CC(C)C
InChI	1/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/f/h40-42,48H
InChI_3D	1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,44,49/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(48,49)/F:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,49,44/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s13s18s19;;;s11;s12;;s27;s27;;s28;s14s29;s15s30;s16s25;s17s26;s23s24s30;s14s20s21;s22;s31;s34;s15s32;s17s33;s16s35;d13;d14;d15;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s49;/rC:8.0712,-.7628,0;5.2462,7.3651,0;8.0741,.2373,0;7.2066,-1.2653,0;5.7488,6.5005,0;4.2462,7.368,0;7.2036,.7399,0;6.3361,-.7627,0;5.2462,5.63,0;3.7436,6.4975,0;6.3301,.2424,0;4.241,5.624,0;1.1236,-1.3417,0;0,3.0104,0;.634,4.3764,0;3.732,1.7425,0;2,3.7425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2679,7.4745,0;2.634,7.8405,0;5.4641,.7424,0;3.366,4.1085,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;1.634,6.1085,0;-4.3301,5.5104,0;-.866,3.5104,0;1.134,5.2425,0;4.5981,1.2425,0;2.866,3.2425,0;2.134,6.9745,0;0,2.0104,0;-1.1236,-1.3417,0;-5.1962,6.0104,0;4.0981,.3764,0;-.366,4.3764,0;2,4.7425,0;3.732,2.7425,0;.7807,-2.281,0;.866,3.5104,0;1.134,3.5104,0;2.866,1.2425,0;1.134,3.2425,0;2.1086,-1.169,0;8.5042,-1.0128,0;5.4962,7.7981,0;8.5075,.4866,0;7.2073,-1.7653,0;6.2488,6.5012,0;3.9968,7.8014,0;7.205,1.2399,0;5.9038,-1.014,0;5.4974,5.1977,0;3.2436,6.4989,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0179,7.0415,0;.8349,7.7245,0;1.5179,7.9075,0;2.201,8.0905,0;3.067,7.5905,0;2.884,8.2735,0;5.7141,1.1755,0;5.2141,.3094,0;3.799,3.8585,0;2.933,4.3585,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.201,6.3585,0;2.067,5.8585,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-1.116,3.0774,0;.701,5.4925,0;4.8481,1.6755,0;2.616,2.8094,0;2.567,6.7245,0;-1.6161,-1.2553,0;-.9521,-1.8113,0;-5.6292,5.7604,0;-5.1962,6.5104,0;3.5981,.3764,0;4.3481,-.0566,0;-.616,4.8094,0;2.433,4.9925,0;4.1651,2.9925,0;2.4296,-1.5523,0;
Duplicates	DB11938_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p0.sdf