CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13074_p7 (10838)

Formula C₂₆H₃₁N₆O₃

MW 475.57

InChIKey UJVDJAPJQWZRFR-JDPWNVFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 2.9366

PSA 146.52

MR 136.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.77693

PM7_Total_Energy_ev -5609.10625

PM7_Electronic_Energy_ev -57125.15829

PM7_Dipole_Debye 20.52485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -3.552

PM7_COSMO_Area_square_ang 429.84

PM7_COSMO_Volue_cubic_ang 598.73

PM7_Electron_Affinity_ev 3.552

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -6.9525

PM7_Electronigativity_ev 6.9525

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 7.107374834583149

OPENEYE_Name [2-[[(1~{R})-2-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C([NH3+])(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)/p+1/fC26H31N6O3/h27,30-32H/q+1

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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;-.4776,-3.482,0;0,1.0058,0;-1.2914,-4.0731,0;.868,-.4978,0;.4353,-3.8917,0;.868,1.5138,0;-1.1923,-5.074,0;3.2858,.5023,0;1.0471,-6.4357,0;1.736,-.0012,0;.5436,-4.8859,0;2.6938,-.3125,0;1.3584,-5.4778,0;1.736,1.0058,0;-.2711,-5.4777,0;4.5476,-6.0189,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.7308,-1.5696,0;5.1129,.3325,0;3.0028,-1.2636,0;2.3094,-5.1689,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.4218,-.6186,0;2.6938,1.3169,0;.0401,-6.4354,0;6.3729,-.3096,0;3.5695,-5.811,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.2168,-5.2758,0;4.5988,-3.3737,0;3.7277,-.2584,0;-.4327,-.2506,0;-.5291,-2.9847,0;-.4337,1.2545,0;-1.7475,-3.8684,0;.8677,-.9978,0;.8396,-3.5977,0;.868,2.0138,0;-1.5968,-5.3678,0;3.7858,.5023,0;1.3409,-6.8402,0;4.7021,-6.4945,0;5.2553,-1.7241,0;6.2063,-1.4152,0;5.8853,-2.0452,0;5.5884,.487,0;4.6373,.178,0;4.9584,.808,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.4639,-5.6444,0;2.155,-4.6933,0;2.8362,-2.3691,0;3.736,-4.7054,0;2.8483,1.7924,0;-.2539,-6.8399,0;6.2184,.1659,0;6.5274,-.7851,0;3.2349,-6.1825,0;4.6344,-2.2403,0;2.4625,-3.8048,0;6.8485,-.1551,0;

Duplicates DB13074_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.sdf

Formula	C₂₆H₃₁N₆O₃
MW	475.57
InChIKey	UJVDJAPJQWZRFR-JDPWNVFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	2.9366
PSA	146.52
MR	136.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.77693
PM7_Total_Energy_ev	-5609.10625
PM7_Electronic_Energy_ev	-57125.15829
PM7_Dipole_Debye	20.52485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-3.552
PM7_COSMO_Area_square_ang	429.84
PM7_COSMO_Volue_cubic_ang	598.73
PM7_Electron_Affinity_ev	3.552
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-6.9525
PM7_Electronigativity_ev	6.9525
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	7.107374834583149
OPENEYE_Name	[2-[[(1~{R})-2-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C([NH3+])(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)/p+1/fC26H31N6O3/h27,30-32H/q+1
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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;-.4776,-3.482,0;0,1.0058,0;-1.2914,-4.0731,0;.868,-.4978,0;.4353,-3.8917,0;.868,1.5138,0;-1.1923,-5.074,0;3.2858,.5023,0;1.0471,-6.4357,0;1.736,-.0012,0;.5436,-4.8859,0;2.6938,-.3125,0;1.3584,-5.4778,0;1.736,1.0058,0;-.2711,-5.4777,0;4.5476,-6.0189,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.7308,-1.5696,0;5.1129,.3325,0;3.0028,-1.2636,0;2.3094,-5.1689,0;3.3117,-2.2146,0;3.2605,-4.8599,0;5.4218,-.6186,0;2.6938,1.3169,0;.0401,-6.4354,0;6.3729,-.3096,0;3.5695,-5.811,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.2168,-5.2758,0;4.5988,-3.3737,0;3.7277,-.2584,0;-.4327,-.2506,0;-.5291,-2.9847,0;-.4337,1.2545,0;-1.7475,-3.8684,0;.8677,-.9978,0;.8396,-3.5977,0;.868,2.0138,0;-1.5968,-5.3678,0;3.7858,.5023,0;1.3409,-6.8402,0;4.7021,-6.4945,0;5.2553,-1.7241,0;6.2063,-1.4152,0;5.8853,-2.0452,0;5.5884,.487,0;4.6373,.178,0;4.9584,.808,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.4639,-5.6444,0;2.155,-4.6933,0;2.8362,-2.3691,0;3.736,-4.7054,0;2.8483,1.7924,0;-.2539,-6.8399,0;6.2184,.1659,0;6.5274,-.7851,0;3.2349,-6.1825,0;4.6344,-2.2403,0;2.4625,-3.8048,0;6.8485,-.1551,0;
Duplicates	DB13074_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13074_p7.sdf