CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195583_s0 (2538319)

Formula C₃₄H₄₈N₃O₉P

MW 673.74

InChIKey HIGHHQGDTOZNED-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.4

logP 6.6275

PSA 159.38

MR 181.995

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.2979

PM7_Total_Energy_ev -8219.80649

PM7_Electronic_Energy_ev -95044.59841

PM7_Dipole_Debye 4.45595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 639.6

PM7_COSMO_Volue_cubic_ang 844.35

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.923805849389246

OPENEYE_Name [(3~{R},5~{S})-1-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[(1~{S})-1-diphenoxyphosphoryl-2-methyl-propyl]carbamoyl]pyrrolidin-3-yl] acetate

SMILES c1ccc(cc1)OP(=O)(C(C(C)C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)C)Oc3ccccc3

Canonical_SMILES CC(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C

InChI 1/C34H48N3O9P/c1-22(2)30(47(42,45-24-16-12-10-13-17-24)46-25-18-14-11-15-19-25)36-29(39)27-20-26(43-23(3)38)21-37(27)31(40)28(33(4,5)6)35-32(41)44-34(7,8)9/h10-19,22,26-28,30H,20-21H2,1-9H3,(H,35,41)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H48N3O9P/c1-22(2)30(47(42,45-24-16-12-10-13-17-24)46-25-18-14-11-15-19-25)36-29(39)27-20-26(43-23(3)38)21-37(27)31(40)28(33(4,5)6)35-32(41)44-34(7,8)9/h10-19,22,26-28,30H,20-21H2,1-9H3,(H,35,41)(H,36,39)/t26-,27+,28-,30+/m1/s1

AuxInfo 1/1/N:22,23,21,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,17,18,31,15,11,12,20,19,30,13,32,14,16,33,34,37,36,35,40,38,39,41,42,45,46,43,44,47/E:(1,2)(4,5,6)(7,8,9)(10,11)(12,13,14,15)(16,17,18,19)(24,25)(45,46)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13s17;s17s18;s15;;;;;;;;;s14;s22s23;s31;s24s25s26s30;s27s28s29;s14s18s19;s13s32;s16s30;d13;d14;d15;d16;;s11;s12;s15s20;s16s34;s32d42s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s36;s37;/rC:-3.9545,-4.087,0;-6.7911,1.3679,0;-3.0395,-3.6835,0;-4.7649,-3.5011,0;-6.3876,.4529,0;-6.2052,2.1783,0;-2.9338,-2.6838,0;-4.6592,-2.5014,0;-5.388,.3472,0;-5.2056,2.0726,0;-3.7432,-2.0877,0;-4.7919,1.1565,0;-1.2203,.5456,0;.4993,2.5426,0;2.2868,-1.161,0;1.3619,4.776,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.2646,-1.3705,0;-.9192,-1.3626,0;-1.4268,-2.6826,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;1.8579,7.3748,0;2.226,6.0093,0;.4924,7.0067,0;1.3645,3.0439,0;-1.833,-1.7688,0;-2.2392,-.855,0;2.2298,3.5452,0;1.3592,6.508,0;.5008,1.5426,0;-1.3254,-.4488,0;.8632,3.9092,0;-2.029,1.1339,0;-.3675,3.0413,0;1.6165,-1.9031,0;2.3619,4.7775,0;-1.7316,.4649,0;-3.5592,-.3474,0;-3.0516,.9725,0;1.9793,-.2095,0;.8606,5.6412,0;-2.6454,.0588,0;-4.0071,-4.5842,0;-7.2884,1.4204,0;-2.6356,-3.9782,0;-5.2215,-3.7048,0;-6.6823,.049,0;-6.409,2.6349,0;-2.4763,-2.4821,0;-5.0644,-2.2085,0;-5.1862,-.1103,0;-4.9126,2.4778,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;3.3694,-.8816,0;3.1599,-1.8594,0;3.7535,-1.4753,0;-.7161,-1.8195,0;-1.1223,-.9057,0;-.4623,-1.1595,0;-.9699,-2.4795,0;-1.8837,-2.8857,0;-1.2237,-3.1395,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;1.4245,7.6241,0;2.2913,7.1255,0;2.1073,7.8082,0;2.4754,6.4427,0;1.9767,5.5759,0;2.6594,5.76,0;.2431,6.5733,0;.7418,7.4401,0;.0591,7.256,0;1.6152,2.6113,0;-2.2899,-1.9719,0;-2.6961,-1.0581,0;-.9211,-.743,0;.3632,3.9084,0;

Duplicates CHEMBL5195583_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.sdf

Formula	C₃₄H₄₈N₃O₉P
MW	673.74
InChIKey	HIGHHQGDTOZNED-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.4
logP	6.6275
PSA	159.38
MR	181.995
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.2979
PM7_Total_Energy_ev	-8219.80649
PM7_Electronic_Energy_ev	-95044.59841
PM7_Dipole_Debye	4.45595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	639.6
PM7_COSMO_Volue_cubic_ang	844.35
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.923805849389246
OPENEYE_Name	[(3~{R},5~{S})-1-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[(1~{S})-1-diphenoxyphosphoryl-2-methyl-propyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILES	c1ccc(cc1)OP(=O)(C(C(C)C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)C)Oc3ccccc3
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C
InChI	1/C34H48N3O9P/c1-22(2)30(47(42,45-24-16-12-10-13-17-24)46-25-18-14-11-15-19-25)36-29(39)27-20-26(43-23(3)38)21-37(27)31(40)28(33(4,5)6)35-32(41)44-34(7,8)9/h10-19,22,26-28,30H,20-21H2,1-9H3,(H,35,41)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H48N3O9P/c1-22(2)30(47(42,45-24-16-12-10-13-17-24)46-25-18-14-11-15-19-25)36-29(39)27-20-26(43-23(3)38)21-37(27)31(40)28(33(4,5)6)35-32(41)44-34(7,8)9/h10-19,22,26-28,30H,20-21H2,1-9H3,(H,35,41)(H,36,39)/t26-,27+,28-,30+/m1/s1
AuxInfo	1/1/N:22,23,21,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,17,18,31,15,11,12,20,19,30,13,32,14,16,33,34,37,36,35,40,38,39,41,42,45,46,43,44,47/E:(1,2)(4,5,6)(7,8,9)(10,11)(12,13,14,15)(16,17,18,19)(24,25)(45,46)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13s17;s17s18;s15;;;;;;;;;s14;s22s23;s31;s24s25s26s30;s27s28s29;s14s18s19;s13s32;s16s30;d13;d14;d15;d16;;s11;s12;s15s20;s16s34;s32d42s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s36;s37;/rC:-3.9545,-4.087,0;-6.7911,1.3679,0;-3.0395,-3.6835,0;-4.7649,-3.5011,0;-6.3876,.4529,0;-6.2052,2.1783,0;-2.9338,-2.6838,0;-4.6592,-2.5014,0;-5.388,.3472,0;-5.2056,2.0726,0;-3.7432,-2.0877,0;-4.7919,1.1565,0;-1.2203,.5456,0;.4993,2.5426,0;2.2868,-1.161,0;1.3619,4.776,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.2646,-1.3705,0;-.9192,-1.3626,0;-1.4268,-2.6826,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;1.8579,7.3748,0;2.226,6.0093,0;.4924,7.0067,0;1.3645,3.0439,0;-1.833,-1.7688,0;-2.2392,-.855,0;2.2298,3.5452,0;1.3592,6.508,0;.5008,1.5426,0;-1.3254,-.4488,0;.8632,3.9092,0;-2.029,1.1339,0;-.3675,3.0413,0;1.6165,-1.9031,0;2.3619,4.7775,0;-1.7316,.4649,0;-3.5592,-.3474,0;-3.0516,.9725,0;1.9793,-.2095,0;.8606,5.6412,0;-2.6454,.0588,0;-4.0071,-4.5842,0;-7.2884,1.4204,0;-2.6356,-3.9782,0;-5.2215,-3.7048,0;-6.6823,.049,0;-6.409,2.6349,0;-2.4763,-2.4821,0;-5.0644,-2.2085,0;-5.1862,-.1103,0;-4.9126,2.4778,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;3.3694,-.8816,0;3.1599,-1.8594,0;3.7535,-1.4753,0;-.7161,-1.8195,0;-1.1223,-.9057,0;-.4623,-1.1595,0;-.9699,-2.4795,0;-1.8837,-2.8857,0;-1.2237,-3.1395,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;1.4245,7.6241,0;2.2913,7.1255,0;2.1073,7.8082,0;2.4754,6.4427,0;1.9767,5.5759,0;2.6594,5.76,0;.2431,6.5733,0;.7418,7.4401,0;.0591,7.256,0;1.6152,2.6113,0;-2.2899,-1.9719,0;-2.6961,-1.0581,0;-.9211,-.743,0;.3632,3.9084,0;
Duplicates	CHEMBL5195583_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195583_s0.sdf