CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12370_p0_t1 (10130)

Formula C₃₈H₅₁N₉O₅

MW 713.88

InChIKey NEHWBYHLYZGBNO-HVZHGJEENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 103

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 106

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.85

logP 1.7119

PSA 243.45

MR 199.442

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.02485

PM7_Total_Energy_ev -8496.11183

PM7_Electronic_Energy_ev -101789.84752

PM7_Dipole_Debye 23.68399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.86

PM7_LUMO_Energy_ev -4.899

PM7_COSMO_Area_square_ang 690.96

PM7_COSMO_Volue_cubic_ang 894.39

PM7_Electron_Affinity_ev 4.899

PM7_Ionization_Energy_ev 11.86

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -8.3795

PM7_Electronigativity_ev 8.3795

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 10.087059366470335

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[(2-azaniumyl-2-methyl-propanoyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C([NH3+])(C)C

InChI 1/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/p+2/fC38H51N9O5/h39,41,43-47H,40H2/q+2

InChI_3D 1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/p+2/t29-,30+,31+,32-/m0/s1

AuxInfo 1/1/N:25,26,1,4,5,2,3,30,31,9,10,6,7,32,11,8,33,12,27,28,29,13,14,17,18,15,16,19,34,35,36,37,20,21,22,23,24,38,46,41,47,39,40,42,43,44,45,48,49,50,51,52/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;;d6s8;d7s12s15;d9s10;s11d12;d13;;;;;;;;s17;s18;s19;;s30;s30;s31;s20s32;s21s27;s22s28;s23s29;s24s25s26;s13d14;s14s19;s20;s21s34;s22s35;s23s36;s24s37;s33;s38;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s40;s41;s41;s42;s43;s44;s45;s46;s46;s46;s47;s47;s47;/rC:-.703,-5.4768,0;-8.78,1.9824,0;-8.0327,2.6554,0;-1.6805,-5.688,0;-.3916,-4.5265,0;-8.5691,1.0044,0;-7.0746,2.3504,0;-7.4082,-.2863,0;-2.3534,-4.9412,0;-1.0645,-3.7798,0;-6.453,-.5981,0;-5.9155,1.0617,0;;1.3131,.9519,0;-7.6175,.6916,0;-6.8711,1.3656,0;-2.0488,-3.9833,0;-5.7066,.0759,0;-.3065,.9519,0;-5.6524,-3.8653,0;-4.0571,-1.7547,0;-2.853,-.8501,0;-2.5175,.618,0;-2.5696,3.2633,0;-3.2121,4.5231,0;-1.9523,5.1656,0;-2.7182,-3.2405,0;-4.7554,-.2328,0;-1.2577,1.2606,0;-7.2461,-2.2969,0;-8.1973,-1.9882,0;-6.295,-2.6055,0;-9.1485,-1.6796,0;-5.3438,-2.9142,0;-3.3876,-2.4976,0;-3.8042,-.5414,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-4.983,-4.6082,0;-5.0351,-1.963,0;-2.6448,-1.8282,0;-3.4956,.4097,0;-1.9002,2.5204,0;-10.0997,-1.3709,0;-1.3098,3.9058,0;-6.6305,-4.0736,0;-3.7484,-.8035,0;-2.1102,-.1807,0;-1.8481,-.1249,0;-3.5477,3.055,0;-.3683,-5.8483,0;-9.2558,2.1362,0;-8.1382,3.1442,0;-1.8341,-6.1638,0;.0976,-4.4231,0;-8.9408,.6699,0;-6.7031,2.685,0;-7.7798,-.6208,0;-2.8421,-5.0468,0;-.9088,-3.3047,0;-6.349,-1.0872,0;-5.5448,1.3973,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-3.6877,4.6774,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.798,5.6412,0;-3.0897,-3.5752,0;-2.3468,-2.9058,0;-4.6011,.2428,0;-4.9097,-.7084,0;-1.1034,1.7361,0;-1.412,.785,0;-7.4005,-2.7724,0;-7.0918,-1.8213,0;-8.3516,-2.4638,0;-8.043,-1.5126,0;-6.4493,-3.0811,0;-6.1406,-2.1299,0;-9.3028,-2.1551,0;-8.9942,-1.204,0;-4.8682,-3.0685,0;-3.7591,-2.8323,0;-3.9585,-1.017,0;-2.6844,1.7235,0;.4999,2.0426,0;-5.1373,-5.0838,0;-4.494,-4.5041,0;-5.3698,-1.5915,0;-2.1692,-1.9825,0;-3.8303,.7812,0;-1.4112,2.6245,0;-10.254,-1.8465,0;-9.9453,-.8953,0;-10.5752,-1.2166,0;-1.4641,3.4302,0;-1.1555,4.3814,0;-.8342,3.7515,0;

Duplicates DB12370_p0_t1;DB12370_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.sdf

Formula	C₃₈H₅₁N₉O₅
MW	713.88
InChIKey	NEHWBYHLYZGBNO-HVZHGJEENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	103
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	106
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.85
logP	1.7119
PSA	243.45
MR	199.442
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.02485
PM7_Total_Energy_ev	-8496.11183
PM7_Electronic_Energy_ev	-101789.84752
PM7_Dipole_Debye	23.68399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.86
PM7_LUMO_Energy_ev	-4.899
PM7_COSMO_Area_square_ang	690.96
PM7_COSMO_Volue_cubic_ang	894.39
PM7_Electron_Affinity_ev	4.899
PM7_Ionization_Energy_ev	11.86
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-8.3795
PM7_Electronigativity_ev	8.3795
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	10.087059366470335
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[(2-azaniumyl-2-methyl-propanoyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C([NH3+])(C)C
InChI	1/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/p+2/fC38H51N9O5/h39,41,43-47H,40H2/q+2
InChI_3D	1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/p+2/t29-,30+,31+,32-/m0/s1
AuxInfo	1/1/N:25,26,1,4,5,2,3,30,31,9,10,6,7,32,11,8,33,12,27,28,29,13,14,17,18,15,16,19,34,35,36,37,20,21,22,23,24,38,46,41,47,39,40,42,43,44,45,48,49,50,51,52/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;;d6s8;d7s12s15;d9s10;s11d12;d13;;;;;;;;s17;s18;s19;;s30;s30;s31;s20s32;s21s27;s22s28;s23s29;s24s25s26;s13d14;s14s19;s20;s21s34;s22s35;s23s36;s24s37;s33;s38;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s40;s41;s41;s42;s43;s44;s45;s46;s46;s46;s47;s47;s47;/rC:-.703,-5.4768,0;-8.78,1.9824,0;-8.0327,2.6554,0;-1.6805,-5.688,0;-.3916,-4.5265,0;-8.5691,1.0044,0;-7.0746,2.3504,0;-7.4082,-.2863,0;-2.3534,-4.9412,0;-1.0645,-3.7798,0;-6.453,-.5981,0;-5.9155,1.0617,0;;1.3131,.9519,0;-7.6175,.6916,0;-6.8711,1.3656,0;-2.0488,-3.9833,0;-5.7066,.0759,0;-.3065,.9519,0;-5.6524,-3.8653,0;-4.0571,-1.7547,0;-2.853,-.8501,0;-2.5175,.618,0;-2.5696,3.2633,0;-3.2121,4.5231,0;-1.9523,5.1656,0;-2.7182,-3.2405,0;-4.7554,-.2328,0;-1.2577,1.2606,0;-7.2461,-2.2969,0;-8.1973,-1.9882,0;-6.295,-2.6055,0;-9.1485,-1.6796,0;-5.3438,-2.9142,0;-3.3876,-2.4976,0;-3.8042,-.5414,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-4.983,-4.6082,0;-5.0351,-1.963,0;-2.6448,-1.8282,0;-3.4956,.4097,0;-1.9002,2.5204,0;-10.0997,-1.3709,0;-1.3098,3.9058,0;-6.6305,-4.0736,0;-3.7484,-.8035,0;-2.1102,-.1807,0;-1.8481,-.1249,0;-3.5477,3.055,0;-.3683,-5.8483,0;-9.2558,2.1362,0;-8.1382,3.1442,0;-1.8341,-6.1638,0;.0976,-4.4231,0;-8.9408,.6699,0;-6.7031,2.685,0;-7.7798,-.6208,0;-2.8421,-5.0468,0;-.9088,-3.3047,0;-6.349,-1.0872,0;-5.5448,1.3973,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-3.6877,4.6774,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.798,5.6412,0;-3.0897,-3.5752,0;-2.3468,-2.9058,0;-4.6011,.2428,0;-4.9097,-.7084,0;-1.1034,1.7361,0;-1.412,.785,0;-7.4005,-2.7724,0;-7.0918,-1.8213,0;-8.3516,-2.4638,0;-8.043,-1.5126,0;-6.4493,-3.0811,0;-6.1406,-2.1299,0;-9.3028,-2.1551,0;-8.9942,-1.204,0;-4.8682,-3.0685,0;-3.7591,-2.8323,0;-3.9585,-1.017,0;-2.6844,1.7235,0;.4999,2.0426,0;-5.1373,-5.0838,0;-4.494,-4.5041,0;-5.3698,-1.5915,0;-2.1692,-1.9825,0;-3.8303,.7812,0;-1.4112,2.6245,0;-10.254,-1.8465,0;-9.9453,-.8953,0;-10.5752,-1.2166,0;-1.4641,3.4302,0;-1.1555,4.3814,0;-.8342,3.7515,0;
Duplicates	DB12370_p0_t1;DB12370_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t1.sdf