CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110991_s0 (11907)

Formula C₃₉H₅₁N₄O₆P

MW 702.83

InChIKey DTQSORRPTAWCFK-AWJDBVQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 104

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.93

logP 6.6693

PSA 154.72

MR 202.009

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.70015

PM7_Total_Energy_ev -8174.4967

PM7_Electronic_Energy_ev -106388.55063

PM7_Dipole_Debye 6.60394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 569.05

PM7_COSMO_Volue_cubic_ang 884.79

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.523210511815844

OPENEYE_Name 4-[[(2~{S})-1-benzoylpyrrolidine-2-carbonyl]amino]butyl-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid

SMILES c1ccc(cc1)C(=O)N2CCCC2C(=O)NCCCCP(=O)(CC(C(=O)NC(C(=O)Nc3ccccc3)CC(C)C)CCc4ccccc4)O

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](C[P@@](=O)(CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)O)CCc1ccccc1)C

InChI 1/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/f/h40-42,48H

InChI_3D 1S/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/t32-,34+,35+/m1/s1

AuxInfo 1/1/N:27,28,2,1,3,6,7,4,5,8,9,31,32,23,12,13,10,11,14,15,24,29,30,34,25,35,33,36,39,17,16,37,18,38,26,21,22,20,19,42,41,43,40,46,47,45,44,48,49,50/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(48,49)/F:27,28,2,1,3,6,7,4,5,8,9,31,32,23,12,13,10,11,14,15,24,29,30,34,25,35,33,36,39,17,16,37,18,38,26,21,22,20,19,42,41,43,40,46,47,45,44,49,48,50/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;;;s23;s23;s20s24;;;s17;s29;;s31;;s31;s32;;s21s30s36;s22s33;s27s28s33;s19s25s26;s18s22;s20s34;s21s38;d19;d20;d21;d22;;;s35s36d48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s42;s43;s49;/rC:-2.1113,4.7938,0;9.1827,-9.2414,0;11.0434,-5.7278,0;-2.1126,3.7938,0;-1.2474,5.2977,0;8.1826,-9.2432,0;9.6861,-8.3773,0;10.0434,-5.7297,0;11.5469,-4.8638,0;-1.2413,3.2925,0;-.3761,4.7964,0;7.681,-8.3722,0;9.1844,-7.5063,0;9.5417,-4.8586,0;11.0452,-3.9927,0;-.3687,3.7913,0;8.1793,-7.4993,0;10.0401,-3.9857,0;.4981,3.2926,0;1.8142,1.8173,0;7.1743,-3.7506,0;8.541,-3.1181,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9103,-.0193,0;6.5447,.3482,0;7.3059,-5.9828,0;6.8068,-5.1162,0;3.8124,.0831,0;4.3115,-.7834,0;7.5429,-1.385,0;3.3133,.9497,0;4.8105,-1.65,0;5.8087,-3.3831,0;6.3078,-4.2497,0;8.0419,-2.2515,0;7.0438,-.5184,0;.5008,1.5426,0;9.541,-3.1191,0;2.8142,1.8162,0;7.1754,-2.7506,0;1.3634,3.7939,0;1.3151,2.6838,0;8.0398,-4.2515,0;8.0401,-3.9836,0;6.1762,-2.0175,0;4.4431,-3.0156,0;5.3096,-2.5166,0;-2.5447,5.0431,0;9.4322,-9.6747,0;11.293,-6.1611,0;-2.5456,3.5437,0;-1.2489,5.7977,0;7.9328,-9.6763,0;10.1861,-8.3786,0;9.7936,-6.1628,0;12.0469,-4.865,0;-1.242,2.7925,0;.0558,5.0483,0;7.181,-8.3731,0;9.4362,-7.0743,0;9.0417,-4.8595,0;11.297,-3.5607,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.1599,-.4526,0;7.6608,.414,0;8.3436,.2302,0;6.1114,.0986,0;6.978,.5977,0;6.2952,.7814,0;6.8726,-6.2323,0;7.7392,-5.7332,0;6.3736,-5.3658,0;7.2401,-4.8667,0;3.3791,-.1664,0;4.2457,.3327,0;4.7447,-.5339,0;3.8782,-1.033,0;7.1096,-1.6345,0;7.9761,-1.1354,0;3.7466,1.1992,0;2.88,.7001,0;5.2438,-1.4005,0;4.3773,-1.8995,0;5.3754,-3.6327,0;6.242,-3.1336,0;5.8745,-4.4992,0;8.4752,-2.002,0;6.6105,-.7679,0;9.7915,-2.6864,0;3.0647,2.249,0;6.7426,-2.5001,0;4.4425,-3.5156,0;

Duplicates CHEMBL110991_s0;CHEMBL264455_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.sdf

Formula	C₃₉H₅₁N₄O₆P
MW	702.83
InChIKey	DTQSORRPTAWCFK-AWJDBVQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	104
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.93
logP	6.6693
PSA	154.72
MR	202.009
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.70015
PM7_Total_Energy_ev	-8174.4967
PM7_Electronic_Energy_ev	-106388.55063
PM7_Dipole_Debye	6.60394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	569.05
PM7_COSMO_Volue_cubic_ang	884.79
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.523210511815844
OPENEYE_Name	4-[[(2~{S})-1-benzoylpyrrolidine-2-carbonyl]amino]butyl-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid
SMILES	c1ccc(cc1)C(=O)N2CCCC2C(=O)NCCCCP(=O)(CC(C(=O)NC(C(=O)Nc3ccccc3)CC(C)C)CCc4ccccc4)O
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](C[P@@](=O)(CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)O)CCc1ccccc1)C
InChI	1/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/f/h40-42,48H
InChI_3D	1S/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/t32-,34+,35+/m1/s1
AuxInfo	1/1/N:27,28,2,1,3,6,7,4,5,8,9,31,32,23,12,13,10,11,14,15,24,29,30,34,25,35,33,36,39,17,16,37,18,38,26,21,22,20,19,42,41,43,40,46,47,45,44,48,49,50/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(48,49)/F:27,28,2,1,3,6,7,4,5,8,9,31,32,23,12,13,10,11,14,15,24,29,30,34,25,35,33,36,39,17,16,37,18,38,26,21,22,20,19,42,41,43,40,46,47,45,44,49,48,50/E:(1,2)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;;;s23;s23;s20s24;;;s17;s29;;s31;;s31;s32;;s21s30s36;s22s33;s27s28s33;s19s25s26;s18s22;s20s34;s21s38;d19;d20;d21;d22;;;s35s36d48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s42;s43;s49;/rC:-2.1113,4.7938,0;9.1827,-9.2414,0;11.0434,-5.7278,0;-2.1126,3.7938,0;-1.2474,5.2977,0;8.1826,-9.2432,0;9.6861,-8.3773,0;10.0434,-5.7297,0;11.5469,-4.8638,0;-1.2413,3.2925,0;-.3761,4.7964,0;7.681,-8.3722,0;9.1844,-7.5063,0;9.5417,-4.8586,0;11.0452,-3.9927,0;-.3687,3.7913,0;8.1793,-7.4993,0;10.0401,-3.9857,0;.4981,3.2926,0;1.8142,1.8173,0;7.1743,-3.7506,0;8.541,-3.1181,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9103,-.0193,0;6.5447,.3482,0;7.3059,-5.9828,0;6.8068,-5.1162,0;3.8124,.0831,0;4.3115,-.7834,0;7.5429,-1.385,0;3.3133,.9497,0;4.8105,-1.65,0;5.8087,-3.3831,0;6.3078,-4.2497,0;8.0419,-2.2515,0;7.0438,-.5184,0;.5008,1.5426,0;9.541,-3.1191,0;2.8142,1.8162,0;7.1754,-2.7506,0;1.3634,3.7939,0;1.3151,2.6838,0;8.0398,-4.2515,0;8.0401,-3.9836,0;6.1762,-2.0175,0;4.4431,-3.0156,0;5.3096,-2.5166,0;-2.5447,5.0431,0;9.4322,-9.6747,0;11.293,-6.1611,0;-2.5456,3.5437,0;-1.2489,5.7977,0;7.9328,-9.6763,0;10.1861,-8.3786,0;9.7936,-6.1628,0;12.0469,-4.865,0;-1.242,2.7925,0;.0558,5.0483,0;7.181,-8.3731,0;9.4362,-7.0743,0;9.0417,-4.8595,0;11.297,-3.5607,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.1599,-.4526,0;7.6608,.414,0;8.3436,.2302,0;6.1114,.0986,0;6.978,.5977,0;6.2952,.7814,0;6.8726,-6.2323,0;7.7392,-5.7332,0;6.3736,-5.3658,0;7.2401,-4.8667,0;3.3791,-.1664,0;4.2457,.3327,0;4.7447,-.5339,0;3.8782,-1.033,0;7.1096,-1.6345,0;7.9761,-1.1354,0;3.7466,1.1992,0;2.88,.7001,0;5.2438,-1.4005,0;4.3773,-1.8995,0;5.3754,-3.6327,0;6.242,-3.1336,0;5.8745,-4.4992,0;8.4752,-2.002,0;6.6105,-.7679,0;9.7915,-2.6864,0;3.0647,2.249,0;6.7426,-2.5001,0;4.4425,-3.5156,0;
Duplicates	CHEMBL110991_s0;CHEMBL264455_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110991_s0.sdf