CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104010_p0_t0 (4128)

Formula C₃₁H₄₁N₁₃O₅

MW 675.75

InChIKey ZACRQOAPRSMDDR-NRYAFTEFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.84

logP 1.8045

PSA 297.04

MR 177.456

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.11254

PM7_Total_Energy_ev -8258.99065

PM7_Electronic_Energy_ev -100239.40278

PM7_Dipole_Debye 5.55188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 571.67

PM7_COSMO_Volue_cubic_ang 811.01

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.1653403709073338

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc4c[nH]cn4)NC(=O)C

Canonical_SMILES NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)Cc1nc[nH]c1)N

InChI 1/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/f/h35-36,41-44H,32-34H2

InChI_3D 1S/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:21,1,2,25,3,4,26,27,22,23,24,5,6,7,8,9,15,11,13,14,10,12,31,28,29,30,16,19,17,18,20,38,39,40,35,36,34,37,32,33,41,44,42,43,45,46,49,47,48/E:(33,34)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6;d7;;;;;;;s15;s11;s13;s14;;s25;s25;s16s22;s17s23;s18s24;s19s26;d8s13;d9s14;d20s27;s6s8;s7s9;s5s12;s16;s20;s20;s15s29;s19s28;s17s30;s18s31;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;8.2037,-7.6906,0;7.1712,-.5254,0;9.2858,-8.8957,0;8.6499,.1352,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;9.1168,-7.2827,0;7.8393,-1.2695,0;10.9758,-5.7518,0;2.3607,-2.5236,0;8.7105,-4.3848,0;6.4453,-3.0178,0;5.0059,-2.5748,0;3.0151,-7.7745,0;11.9539,-5.9598,0;3.0028,-1.2636,0;9.4807,-5.5709,0;7.6314,-2.2476,0;4.382,-5.5093,0;4.59,-4.5311,0;4.1741,-6.4874,0;3.3117,-2.2146,0;9.6887,-4.5928,0;7.4234,-3.2258,0;4.798,-3.553,0;9.7858,-8.0278,0;8.7536,-.861,0;3.9661,-7.4655,0;8.3035,-8.6858,0;7.6672,.3432,0;2.6938,1.3169,0;2.1527,-3.5018,0;2.2719,-7.1053,0;2.8071,-8.7526,0;10.6668,-4.8007,0;4.2628,-1.9057,0;8.4015,-3.4337,0;5.7761,-3.7609,0;10.3066,-6.4949,0;1.6176,-1.8544,0;8.0413,-5.1279,0;6.1363,-2.0668,0;5.957,-2.2659,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.7711,-7.4398,0;6.674,-.5785,0;9.4891,-9.3524,0;9.0215,.4698,0;11.8499,-6.4488,0;12.0579,-5.4707,0;12.443,-6.0637,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9698,-5.6749,0;8.9916,-5.4669,0;8.1204,-2.3516,0;7.1423,-2.1437,0;4.8711,-5.6132,0;3.893,-5.4053,0;4.1009,-4.4271,0;5.0791,-4.6351,0;4.6632,-6.5914,0;3.685,-6.3834,0;3.4662,-2.6902,0;9.7926,-4.1037,0;7.3194,-3.7149,0;4.3089,-3.449,0;7.9309,-9.0193,0;7.4626,.7994,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;1.7964,-7.2598,0;2.3759,-6.6163,0;2.3316,-8.9071,0;3.1786,-9.0872,0;11.0014,-4.4292,0;4.3668,-1.4166,0;8.7361,-3.0622,0;5.9306,-4.2365,0;

Duplicates CHEMBL104010_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.sdf

Formula	C₃₁H₄₁N₁₃O₅
MW	675.75
InChIKey	ZACRQOAPRSMDDR-NRYAFTEFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.84
logP	1.8045
PSA	297.04
MR	177.456
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.11254
PM7_Total_Energy_ev	-8258.99065
PM7_Electronic_Energy_ev	-100239.40278
PM7_Dipole_Debye	5.55188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	571.67
PM7_COSMO_Volue_cubic_ang	811.01
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.1653403709073338
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc4c[nH]cn4)NC(=O)C
Canonical_SMILES	NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)Cc1nc[nH]c1)N
InChI	1/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/f/h35-36,41-44H,32-34H2
InChI_3D	1S/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:21,1,2,25,3,4,26,27,22,23,24,5,6,7,8,9,15,11,13,14,10,12,31,28,29,30,16,19,17,18,20,38,39,40,35,36,34,37,32,33,41,44,42,43,45,46,49,47,48/E:(33,34)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6;d7;;;;;;;s15;s11;s13;s14;;s25;s25;s16s22;s17s23;s18s24;s19s26;d8s13;d9s14;d20s27;s6s8;s7s9;s5s12;s16;s20;s20;s15s29;s19s28;s17s30;s18s31;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;8.2037,-7.6906,0;7.1712,-.5254,0;9.2858,-8.8957,0;8.6499,.1352,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;9.1168,-7.2827,0;7.8393,-1.2695,0;10.9758,-5.7518,0;2.3607,-2.5236,0;8.7105,-4.3848,0;6.4453,-3.0178,0;5.0059,-2.5748,0;3.0151,-7.7745,0;11.9539,-5.9598,0;3.0028,-1.2636,0;9.4807,-5.5709,0;7.6314,-2.2476,0;4.382,-5.5093,0;4.59,-4.5311,0;4.1741,-6.4874,0;3.3117,-2.2146,0;9.6887,-4.5928,0;7.4234,-3.2258,0;4.798,-3.553,0;9.7858,-8.0278,0;8.7536,-.861,0;3.9661,-7.4655,0;8.3035,-8.6858,0;7.6672,.3432,0;2.6938,1.3169,0;2.1527,-3.5018,0;2.2719,-7.1053,0;2.8071,-8.7526,0;10.6668,-4.8007,0;4.2628,-1.9057,0;8.4015,-3.4337,0;5.7761,-3.7609,0;10.3066,-6.4949,0;1.6176,-1.8544,0;8.0413,-5.1279,0;6.1363,-2.0668,0;5.957,-2.2659,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.7711,-7.4398,0;6.674,-.5785,0;9.4891,-9.3524,0;9.0215,.4698,0;11.8499,-6.4488,0;12.0579,-5.4707,0;12.443,-6.0637,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9698,-5.6749,0;8.9916,-5.4669,0;8.1204,-2.3516,0;7.1423,-2.1437,0;4.8711,-5.6132,0;3.893,-5.4053,0;4.1009,-4.4271,0;5.0791,-4.6351,0;4.6632,-6.5914,0;3.685,-6.3834,0;3.4662,-2.6902,0;9.7926,-4.1037,0;7.3194,-3.7149,0;4.3089,-3.449,0;7.9309,-9.0193,0;7.4626,.7994,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;1.7964,-7.2598,0;2.3759,-6.6163,0;2.3316,-8.9071,0;3.1786,-9.0872,0;11.0014,-4.4292,0;4.3668,-1.4166,0;8.7361,-3.0622,0;5.9306,-4.2365,0;
Duplicates	CHEMBL104010_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t0.sdf