CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12370_p0_t0 (10129)

Formula C₃₈H₄₉N₉O₅

MW 711.86

InChIKey NEHWBYHLYZGBNO-CHPNQUDFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 104

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.19

logP 4.5461

PSA 240.21

MR 196.927

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.38017

PM7_Total_Energy_ev -8482.98619

PM7_Electronic_Energy_ev -104482.794

PM7_Dipole_Debye 5.81045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 663.06

PM7_COSMO_Volue_cubic_ang 892.44

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.7261488933601608

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[(2-amino-2-methyl-propanoyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4c[nH]cn4)NC(=O)C(C)(C)N

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)C(N)(C)C)Cc1c[nH]cn1

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)/f/h42,44-47H,40H2

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)/t29-,30+,31+,32-/m0/s1

AuxInfo 1/1/N:25,26,1,4,5,2,3,30,31,9,10,6,7,32,11,8,33,12,27,28,29,13,14,17,18,15,16,19,34,35,36,37,20,21,22,23,24,38,42,41,43,40,39,44,45,46,47,48,49,50,51,52/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d14s19;s13s14;s20;s33;s38;s21s34;s22s35;s23s36;s24s37;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;s42;s43;s43;s44;s45;s46;s47;/rC:-3.7883,4.0199,0;-5.9485,-6.7603,0;-4.9484,-6.8665,0;-4.7036,3.617,0;-2.9784,3.4333,0;-6.3519,-5.8447,0;-4.3518,-6.0571,0;-6.1697,-4.1184,0;-4.81,2.6174,0;-3.0848,2.4338,0;-5.5794,-3.3052,0;-4.1699,-4.3333,0;;1.6196,0,0;-5.7651,-5.0329,0;-4.7651,-5.1404,0;-4.0011,2.0208,0;-4.5795,-3.4127,0;.3065,-.9519,0;-6.8492,-.1902,0;-4.3187,-.9624,0;-2.8129,-.9879,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;.0505,-5.5487,0;1.2283,-3.9322,0;-4.107,1.0264,0;-3.9906,-2.6044,0;-.2824,-1.7601,0;-7.2187,-2.3955,0;-7.8076,-3.2038,0;-6.6298,-1.5873,0;-8.3964,-4.012,0;-6.041,-.7791,0;-4.2128,.032,0;-3.4018,-1.7962,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;-6.7434,.8042,0;-8.9853,-4.8202,0;1.4476,-5.3293,0;-5.2328,-1.3679,0;-3.2184,-.0739,0;-2.5935,-2.385,0;-.063,-3.1572,0;-7.7633,-.5957,0;-3.5104,-1.5513,0;-1.8185,-1.0938,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-3.7354,4.5171,0;-6.2434,-7.1641,0;-4.7469,-7.3241,0;-5.1073,3.912,0;-2.5216,3.6368,0;-6.8491,-5.7921,0;-3.8546,-6.1099,0;-6.6669,-4.0657,0;-5.2677,2.416,0;-2.6798,2.1405,0;-5.7824,-2.8482,0;-3.6728,-4.3875,0;-.4756,.1543,0;2.0953,.1539,0;-.3536,-5.2543,0;.4547,-5.8431,0;-.2439,-5.9528,0;1.6324,-4.2267,0;.8241,-3.6378,0;1.5227,-3.5281,0;-4.6042,1.0793,0;-3.6098,.9734,0;-3.5865,-2.8988,0;-4.3948,-2.31,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.6228,-2.1011,0;-6.8146,-2.69,0;-7.4034,-3.4982,0;-8.2117,-2.9093,0;-7.034,-1.2929,0;-6.2257,-1.8817,0;-7.9923,-4.3064,0;-8.8005,-3.7176,0;-5.7466,-.3749,0;-4.71,.0849,0;-3.8059,-1.5018,0;-1.1656,-2.9725,0;.8064,1.0907,0;-6.2863,1.0069,0;-7.1475,1.0986,0;-8.7825,-5.2773,0;-9.4825,-4.7673,0;1.3947,-5.8265,0;1.9047,-5.1266,0;-5.2857,-1.8651,0;-2.924,.3303,0;-2.6465,-2.8822,0;.3941,-2.9545,0;

Duplicates DB12370_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.sdf

Formula	C₃₈H₄₉N₉O₅
MW	711.86
InChIKey	NEHWBYHLYZGBNO-CHPNQUDFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	104
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.19
logP	4.5461
PSA	240.21
MR	196.927
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.38017
PM7_Total_Energy_ev	-8482.98619
PM7_Electronic_Energy_ev	-104482.794
PM7_Dipole_Debye	5.81045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	663.06
PM7_COSMO_Volue_cubic_ang	892.44
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.7261488933601608
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[(2-amino-2-methyl-propanoyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4c[nH]cn4)NC(=O)C(C)(C)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)C(N)(C)C)Cc1c[nH]cn1
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)/f/h42,44-47H,40H2
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)/t29-,30+,31+,32-/m0/s1
AuxInfo	1/1/N:25,26,1,4,5,2,3,30,31,9,10,6,7,32,11,8,33,12,27,28,29,13,14,17,18,15,16,19,34,35,36,37,20,21,22,23,24,38,42,41,43,40,39,44,45,46,47,48,49,50,51,52/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d14s19;s13s14;s20;s33;s38;s21s34;s22s35;s23s36;s24s37;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;s42;s43;s43;s44;s45;s46;s47;/rC:-3.7883,4.0199,0;-5.9485,-6.7603,0;-4.9484,-6.8665,0;-4.7036,3.617,0;-2.9784,3.4333,0;-6.3519,-5.8447,0;-4.3518,-6.0571,0;-6.1697,-4.1184,0;-4.81,2.6174,0;-3.0848,2.4338,0;-5.5794,-3.3052,0;-4.1699,-4.3333,0;;1.6196,0,0;-5.7651,-5.0329,0;-4.7651,-5.1404,0;-4.0011,2.0208,0;-4.5795,-3.4127,0;.3065,-.9519,0;-6.8492,-.1902,0;-4.3187,-.9624,0;-2.8129,-.9879,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;.0505,-5.5487,0;1.2283,-3.9322,0;-4.107,1.0264,0;-3.9906,-2.6044,0;-.2824,-1.7601,0;-7.2187,-2.3955,0;-7.8076,-3.2038,0;-6.6298,-1.5873,0;-8.3964,-4.012,0;-6.041,-.7791,0;-4.2128,.032,0;-3.4018,-1.7962,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;-6.7434,.8042,0;-8.9853,-4.8202,0;1.4476,-5.3293,0;-5.2328,-1.3679,0;-3.2184,-.0739,0;-2.5935,-2.385,0;-.063,-3.1572,0;-7.7633,-.5957,0;-3.5104,-1.5513,0;-1.8185,-1.0938,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-3.7354,4.5171,0;-6.2434,-7.1641,0;-4.7469,-7.3241,0;-5.1073,3.912,0;-2.5216,3.6368,0;-6.8491,-5.7921,0;-3.8546,-6.1099,0;-6.6669,-4.0657,0;-5.2677,2.416,0;-2.6798,2.1405,0;-5.7824,-2.8482,0;-3.6728,-4.3875,0;-.4756,.1543,0;2.0953,.1539,0;-.3536,-5.2543,0;.4547,-5.8431,0;-.2439,-5.9528,0;1.6324,-4.2267,0;.8241,-3.6378,0;1.5227,-3.5281,0;-4.6042,1.0793,0;-3.6098,.9734,0;-3.5865,-2.8988,0;-4.3948,-2.31,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.6228,-2.1011,0;-6.8146,-2.69,0;-7.4034,-3.4982,0;-8.2117,-2.9093,0;-7.034,-1.2929,0;-6.2257,-1.8817,0;-7.9923,-4.3064,0;-8.8005,-3.7176,0;-5.7466,-.3749,0;-4.71,.0849,0;-3.8059,-1.5018,0;-1.1656,-2.9725,0;.8064,1.0907,0;-6.2863,1.0069,0;-7.1475,1.0986,0;-8.7825,-5.2773,0;-9.4825,-4.7673,0;1.3947,-5.8265,0;1.9047,-5.1266,0;-5.2857,-1.8651,0;-2.924,.3303,0;-2.6465,-2.8822,0;.3941,-2.9545,0;
Duplicates	DB12370_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12370_p0_t0.sdf