CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13074_p0 (10837)

Formula C₂₆H₃₀N₆O₃

MW 474.56

InChIKey UJVDJAPJQWZRFR-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 4.3537

PSA 144.9

MR 135.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.9687

PM7_Total_Energy_ev -5601.84565

PM7_Electronic_Energy_ev -56756.55313

PM7_Dipole_Debye 5.86753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 426.99

PM7_COSMO_Volue_cubic_ang 595.57

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.414380394574599

OPENEYE_Name 2-amino-~{N}-[(1~{R})-2-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)NC(=O)C(C)(C)N

Canonical_SMILES O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2

InChI 1/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/f/h30-32H

InChI_3D 1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,10,17,13,14,11,12,15,16,24,25,18,19,26,29,27,28,30,31,32,33,34,35/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s13;s14;s18s22;s23;s19s20s21;s9s15;s10s16;s26;s17s25;s19s24;s18s25;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s30;s31;s32;/rC:;-.2459,-4.1953,0;0,1.0058,0;-1.0597,-4.7864,0;.868,-.4978,0;.667,-4.605,0;.868,1.5138,0;-.9605,-5.7873,0;3.2858,.5023,0;1.2788,-7.149,0;1.736,-.0012,0;.7753,-5.5992,0;2.6938,-.3125,0;1.5901,-6.1911,0;1.736,1.0058,0;-.0394,-6.191,0;4.7793,-6.7322,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.3446,-.3808,0;5.9625,-2.2829,0;3.2345,-1.9769,0;2.5412,-5.8822,0;3.5435,-2.9279,0;3.4922,-5.5732,0;5.6536,-1.3319,0;2.6938,1.3169,0;.2718,-7.1488,0;6.6046,-1.0229,0;3.8012,-6.5243,0;4.4945,-2.619,0;3.1833,-4.6221,0;5.4485,-5.9891,0;4.8306,-4.087,0;3.9594,-.9717,0;-.4327,-.2506,0;-.2974,-3.698,0;-.4337,1.2545,0;-1.5158,-4.5817,0;.8677,-.9978,0;1.0714,-4.311,0;.868,2.0138,0;-1.3651,-6.0811,0;3.7858,.5023,0;1.5726,-7.5535,0;4.9338,-7.2078,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.117,-2.7585,0;2.759,-2.1314,0;3.71,-1.8224,0;2.6957,-6.3577,0;2.3867,-5.4066,0;3.0679,-3.0824,0;3.9678,-5.4187,0;2.8483,1.7924,0;-.0221,-7.5532,0;6.7086,-.5338,0;6.9762,-1.3575,0;3.4666,-6.8958,0;4.8661,-2.9536,0;2.6942,-4.5182,0;

Duplicates DB13074_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.sdf

Formula	C₂₆H₃₀N₆O₃
MW	474.56
InChIKey	UJVDJAPJQWZRFR-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	4.3537
PSA	144.9
MR	135.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.9687
PM7_Total_Energy_ev	-5601.84565
PM7_Electronic_Energy_ev	-56756.55313
PM7_Dipole_Debye	5.86753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	426.99
PM7_COSMO_Volue_cubic_ang	595.57
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.414380394574599
OPENEYE_Name	2-amino-~{N}-[(1~{R})-2-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)NC(=O)C(C)(C)N
Canonical_SMILES	O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2
InChI	1/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/f/h30-32H
InChI_3D	1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,10,17,13,14,11,12,15,16,24,25,18,19,26,29,27,28,30,31,32,33,34,35/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s13;s14;s18s22;s23;s19s20s21;s9s15;s10s16;s26;s17s25;s19s24;s18s25;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s30;s31;s32;/rC:;-.2459,-4.1953,0;0,1.0058,0;-1.0597,-4.7864,0;.868,-.4978,0;.667,-4.605,0;.868,1.5138,0;-.9605,-5.7873,0;3.2858,.5023,0;1.2788,-7.149,0;1.736,-.0012,0;.7753,-5.5992,0;2.6938,-.3125,0;1.5901,-6.1911,0;1.736,1.0058,0;-.0394,-6.191,0;4.7793,-6.7322,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.3446,-.3808,0;5.9625,-2.2829,0;3.2345,-1.9769,0;2.5412,-5.8822,0;3.5435,-2.9279,0;3.4922,-5.5732,0;5.6536,-1.3319,0;2.6938,1.3169,0;.2718,-7.1488,0;6.6046,-1.0229,0;3.8012,-6.5243,0;4.4945,-2.619,0;3.1833,-4.6221,0;5.4485,-5.9891,0;4.8306,-4.087,0;3.9594,-.9717,0;-.4327,-.2506,0;-.2974,-3.698,0;-.4337,1.2545,0;-1.5158,-4.5817,0;.8677,-.9978,0;1.0714,-4.311,0;.868,2.0138,0;-1.3651,-6.0811,0;3.7858,.5023,0;1.5726,-7.5535,0;4.9338,-7.2078,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.117,-2.7585,0;2.759,-2.1314,0;3.71,-1.8224,0;2.6957,-6.3577,0;2.3867,-5.4066,0;3.0679,-3.0824,0;3.9678,-5.4187,0;2.8483,1.7924,0;-.0221,-7.5532,0;6.7086,-.5338,0;6.9762,-1.3575,0;3.4666,-6.8958,0;4.8661,-2.9536,0;2.6942,-4.5182,0;
Duplicates	DB13074_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p0.sdf