CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100799 (842)

Formula C₃₄H₄₂N₄O₅

MW 586.73

InChIKey RSIQDPURTVMVBZ-PTHYPZDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.6413

PSA 122.81

MR 169.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.46554

PM7_Total_Energy_ev -6965.92664

PM7_Electronic_Energy_ev -76442.29186

PM7_Dipole_Debye 4.65549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 565.85

PM7_COSMO_Volue_cubic_ang 742.35

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.285306536890171

OPENEYE_Name (2~{S})-1-[2-[2-cyclohexylethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-3-phenyl-propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)CC(C(=O)N(CC(=O)N2CCCC2C(=O)O)CCC3CCCCC3)NC(=O)Cc4c[nH]c5c4cccc5

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CCC1CCCCC1)Cc1ccccc1

InChI 1/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/f/h36,42H

InChI_3D 1S/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/t29-,30-/m0/s1

AuxInfo 1/1/N:19,1,20,21,3,4,2,5,22,24,25,7,8,6,9,23,32,26,33,30,29,10,31,28,12,13,11,14,34,27,17,16,18,15,35,37,38,36,41,40,42,39,43/E:(3,4)(5,6)(10,11)(12,13)(42,43)/F:19,1,20,21,3,4,2,5,22,24,25,7,8,6,9,23,32,26,33,30,29,10,31,28,12,13,11,14,34,27,17,16,18,15,35,37,38,36,41,40,42,43,39/E:(3,4)(5,6)(10,11)(12,13)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;;s22;s20;s21;s22;s15s23;s24s25;s13s17;s12;s16;s28;s32;s18s30;s10s14;s16s26s27;s17s34;s18s31s33;d15;d16;d17;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s43;/rC:8.413,-2.1346,0;;8.2079,-3.1133,0;7.6718,-1.4632,0;0,1.0058,0;.868,-.4978,0;7.2519,-3.4239,0;6.7158,-1.7738,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.501,-2.7557,0;2.6938,-.3125,0;1.736,1.0058,0;6.8012,-8.7584,0;4.926,-5.9991,0;3.3117,-2.2146,0;3.6478,-3.6826,0;-1.9892,-5.0626,0;-1.2017,-4.4462,0;-1.8549,-6.0535,0;3.9053,-8.3807,0;4.8846,-8.5905,0;-.2705,-4.8246,0;-.9236,-6.432,0;3.8049,-7.3859,0;5.3888,-7.7251,0;-.1267,-5.8194,0;3.0028,-1.2636,0;5.5499,-3.0647,0;4.1829,-5.33,0;1.5377,-5.2787,0;2.4887,-4.9698,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.7181,-6.9773,0;4.2899,-2.4226,0;3.4398,-4.6608,0;7.7161,-8.3547,0;5.8771,-5.6901,0;2.6426,-2.9578,0;2.9047,-3.0135,0;6.6933,-9.7526,0;8.8886,-1.9801,0;-.4327,-.2506,0;8.5799,-3.4474,0;7.7765,-.9743,0;-.4337,1.2545,0;.8677,-.9978,0;7.1493,-3.9133,0;6.3453,-1.4381,0;.868,2.0138,0;3.7858,.5023,0;-2.4652,-5.2156,0;-2.2235,-4.6208,0;-1.5732,-4.1116,0;-.9363,-4.0224,0;-1.9603,-6.5423,0;-2.3545,-6.0341,0;3.8518,-8.8779,0;3.4053,-8.3791,0;5.3407,-8.7953,0;4.7289,-9.0657,0;-.1665,-4.3355,0;.2293,-4.8411,0;-.5541,-6.7687,0;-1.1903,-6.8549,0;3.3156,-7.4887,0;3.6505,-6.9103,0;5.7244,-7.3544,0;.1063,-6.2618,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7044,-3.5402,0;5.3954,-2.5892,0;3.8483,-5.7015,0;4.5175,-4.9584,0;1.3832,-4.8032,0;1.6922,-5.7543,0;2.3343,-4.4942,0;2.6432,-5.4453,0;4.7533,-3.8492,0;2.8483,1.7924,0;4.6245,-2.051,0;7.0969,-10.0478,0;

Duplicates CHEMBL100799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.sdf

Formula	C₃₄H₄₂N₄O₅
MW	586.73
InChIKey	RSIQDPURTVMVBZ-PTHYPZDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.6413
PSA	122.81
MR	169.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.46554
PM7_Total_Energy_ev	-6965.92664
PM7_Electronic_Energy_ev	-76442.29186
PM7_Dipole_Debye	4.65549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	565.85
PM7_COSMO_Volue_cubic_ang	742.35
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.285306536890171
OPENEYE_Name	(2~{S})-1-[2-[2-cyclohexylethyl-[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-3-phenyl-propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)CC(C(=O)N(CC(=O)N2CCCC2C(=O)O)CCC3CCCCC3)NC(=O)Cc4c[nH]c5c4cccc5
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CCC1CCCCC1)Cc1ccccc1
InChI	1/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/f/h36,42H
InChI_3D	1S/C34H42N4O5/c39-31(21-26-22-35-28-15-8-7-14-27(26)28)36-29(20-25-12-5-2-6-13-25)33(41)37(19-17-24-10-3-1-4-11-24)23-32(40)38-18-9-16-30(38)34(42)43/h2,5-8,12-15,22,24,29-30,35H,1,3-4,9-11,16-21,23H2,(H,36,39)(H,42,43)/t29-,30-/m0/s1
AuxInfo	1/1/N:19,1,20,21,3,4,2,5,22,24,25,7,8,6,9,23,32,26,33,30,29,10,31,28,12,13,11,14,34,27,17,16,18,15,35,37,38,36,41,40,42,39,43/E:(3,4)(5,6)(10,11)(12,13)(42,43)/F:19,1,20,21,3,4,2,5,22,24,25,7,8,6,9,23,32,26,33,30,29,10,31,28,12,13,11,14,34,27,17,16,18,15,35,37,38,36,41,40,42,43,39/E:(3,4)(5,6)(10,11)(12,13)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;;s22;s20;s21;s22;s15s23;s24s25;s13s17;s12;s16;s28;s32;s18s30;s10s14;s16s26s27;s17s34;s18s31s33;d15;d16;d17;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s43;/rC:8.413,-2.1346,0;;8.2079,-3.1133,0;7.6718,-1.4632,0;0,1.0058,0;.868,-.4978,0;7.2519,-3.4239,0;6.7158,-1.7738,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.501,-2.7557,0;2.6938,-.3125,0;1.736,1.0058,0;6.8012,-8.7584,0;4.926,-5.9991,0;3.3117,-2.2146,0;3.6478,-3.6826,0;-1.9892,-5.0626,0;-1.2017,-4.4462,0;-1.8549,-6.0535,0;3.9053,-8.3807,0;4.8846,-8.5905,0;-.2705,-4.8246,0;-.9236,-6.432,0;3.8049,-7.3859,0;5.3888,-7.7251,0;-.1267,-5.8194,0;3.0028,-1.2636,0;5.5499,-3.0647,0;4.1829,-5.33,0;1.5377,-5.2787,0;2.4887,-4.9698,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.7181,-6.9773,0;4.2899,-2.4226,0;3.4398,-4.6608,0;7.7161,-8.3547,0;5.8771,-5.6901,0;2.6426,-2.9578,0;2.9047,-3.0135,0;6.6933,-9.7526,0;8.8886,-1.9801,0;-.4327,-.2506,0;8.5799,-3.4474,0;7.7765,-.9743,0;-.4337,1.2545,0;.8677,-.9978,0;7.1493,-3.9133,0;6.3453,-1.4381,0;.868,2.0138,0;3.7858,.5023,0;-2.4652,-5.2156,0;-2.2235,-4.6208,0;-1.5732,-4.1116,0;-.9363,-4.0224,0;-1.9603,-6.5423,0;-2.3545,-6.0341,0;3.8518,-8.8779,0;3.4053,-8.3791,0;5.3407,-8.7953,0;4.7289,-9.0657,0;-.1665,-4.3355,0;.2293,-4.8411,0;-.5541,-6.7687,0;-1.1903,-6.8549,0;3.3156,-7.4887,0;3.6505,-6.9103,0;5.7244,-7.3544,0;.1063,-6.2618,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7044,-3.5402,0;5.3954,-2.5892,0;3.8483,-5.7015,0;4.5175,-4.9584,0;1.3832,-4.8032,0;1.6922,-5.7543,0;2.3343,-4.4942,0;2.6432,-5.4453,0;4.7533,-3.8492,0;2.8483,1.7924,0;4.6245,-2.051,0;7.0969,-10.0478,0;
Duplicates	CHEMBL100799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100799.sdf