CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111936_s0 (13046)

Formula C₃₀H₄₈N₆O₁₂S

MW 716.8

InChIKey CFTZYHVOOMVXFF-IGPHEPMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.89

logP 0.9147

PSA 274.14

MR 180.632

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.11852

PM7_Total_Energy_ev -9174.05442

PM7_Electronic_Energy_ev -102784.00229

PM7_Dipole_Debye 5.27289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 642.93

PM7_COSMO_Volue_cubic_ang 867.03

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 2.4416100222267123

OPENEYE_Name (4~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(3~{a}~{S},6~{S},6~{a}~{R})-6-ethyl-4-methylsulfonyl-5-oxo-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-acetamido-5-oxo-pentanoic acid

SMILES C1(=O)C(C2C(N1S(=O)(=O)C)CCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C)CC

Canonical_SMILES CC[C@H]1[C@H]2N(CC[C@@H]2N(C1=O)S(=O)(=O)C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CC(=O)O

InChI 1/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/f/h31-34,38,40H

InChI_3D 1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17-,18-,19-,20-,23-,24-,25+/m0/s1

AuxInfo 1/1/N:15,18,19,16,17,14,20,23,24,21,9,10,22,30,29,3,11,28,27,12,7,8,26,25,13,6,5,4,1,2,34,36,35,33,32,31,39,43,47,44,48,42,41,40,37,38,45,46,49/E:(2,3)(4,5)(38,39)(40,41)(47,48)/F:15,18,19,16,17,14,20,23,24,21,9,10,22,30,29,3,11,28,27,12,7,8,26,25,13,6,5,4,1,2,34,36,35,33,32,31,39,47,43,48,44,42,41,40,37,38,45,46,49/E:(2,3)(4,5)(47,48)/CRV:49.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s9;s11s12;s3;;;;;;;s7;s8;s11s15;s21;s2;s4;s5s22;s6s24;s16s17s25;s18s19s26;s1s12;s2s10s13;s4s25;s3s28;s5s26;s6s27;d1;d2;d3;d4;d5;d6;d7;d8;;;s7;s8;s20s31d45d46;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s47;s48;/rC:-2.4914,.8227,0;.3198,2.5773,0;5.9864,4.7884,0;.1428,4.0728,0;1.5833,4.512,0;3.8521,5.8731,0;4.2145,9.0145,0;2.1511,6.6748,0;;.5952,.8106,0;-1.8998,1.629,0;-.9547,.3156,0;-.9501,1.3157,0;6.1918,3.8097,0;-4.275,3.015,0;2.4825,2.0094,0;3.2558,3.1935,0;-1.2467,5.8247,0;-.4734,7.0088,0;-3.1703,-.6252,0;4.4199,8.0358,0;2.3565,5.6961,0;-3.4113,2.511,0;4.6253,7.0572,0;1.2984,2.7827,0;-.0626,5.0515,0;2.5619,4.7174,0;4.8307,6.0785,0;2.2771,2.9881,0;-.268,6.0302,0;-1.9073,.011,0;.0083,1.627,0;1.093,3.7613,0;5.0362,5.0998,0;.916,5.2569,0;3.5406,4.9228,0;-3.4914,.8273,0;-.3475,3.3221,0;6.7313,5.4556,0;-.6021,3.4056,0;1.2718,3.5618,0;3.1848,6.6179,0;3.2643,9.326,0;2.896,7.342,0;-1.2711,-1.252,0;-2.5341,-1.8882,0;4.9594,9.6818,0;1.2009,6.9862,0;-2.2207,-.9386,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1433,0;.9651,.4742,0;-1.6944,2.0848,0;-.9571,-.1844,0;-.949,1.8157,0;6.6812,3.9124,0;5.7025,3.707,0;6.2945,3.3203,0;-4.527,2.5831,0;-4.023,3.4468,0;-4.7068,3.267,0;1.9932,1.9067,0;2.9719,2.1121,0;2.5852,1.5201,0;3.3585,2.7041,0;3.1531,3.6828,0;3.7451,3.2962,0;-1.144,5.3354,0;-1.3494,6.3141,0;-1.7361,5.722,0;-.9628,6.9061,0;.0159,7.1115,0;-.5762,7.4982,0;-3.327,-1.1,0;-3.0136,-.1504,0;-3.6451,-.4685,0;3.9306,7.9331,0;4.9093,8.1386,0;2.8459,5.7988,0;1.8672,5.5934,0;-3.6633,2.0791,0;-3.1593,2.9428,0;4.136,6.9545,0;5.1147,7.1599,0;1.4011,2.2933,0;-.552,4.9488,0;2.6646,4.2281,0;5.3201,6.1812,0;2.1744,3.4774,0;.2213,6.1329,0;1.4655,4.095,0;4.6637,4.7662,0;1.0718,5.732,0;3.8742,4.5504,0;4.8567,10.1711,0;1.0982,7.4756,0;

Duplicates CHEMBL111936_s0;CHEMBL115042_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.sdf

Formula	C₃₀H₄₈N₆O₁₂S
MW	716.8
InChIKey	CFTZYHVOOMVXFF-IGPHEPMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.89
logP	0.9147
PSA	274.14
MR	180.632
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.11852
PM7_Total_Energy_ev	-9174.05442
PM7_Electronic_Energy_ev	-102784.00229
PM7_Dipole_Debye	5.27289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	642.93
PM7_COSMO_Volue_cubic_ang	867.03
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	2.4416100222267123
OPENEYE_Name	(4~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(3~{a}~{S},6~{S},6~{a}~{R})-6-ethyl-4-methylsulfonyl-5-oxo-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-acetamido-5-oxo-pentanoic acid
SMILES	C1(=O)C(C2C(N1S(=O)(=O)C)CCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C)CC
Canonical_SMILES	CC[C@H]1[C@H]2N(CC[C@@H]2N(C1=O)S(=O)(=O)C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CC(=O)O
InChI	1/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/f/h31-34,38,40H
InChI_3D	1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17-,18-,19-,20-,23-,24-,25+/m0/s1
AuxInfo	1/1/N:15,18,19,16,17,14,20,23,24,21,9,10,22,30,29,3,11,28,27,12,7,8,26,25,13,6,5,4,1,2,34,36,35,33,32,31,39,43,47,44,48,42,41,40,37,38,45,46,49/E:(2,3)(4,5)(38,39)(40,41)(47,48)/F:15,18,19,16,17,14,20,23,24,21,9,10,22,30,29,3,11,28,27,12,7,8,26,25,13,6,5,4,1,2,34,36,35,33,32,31,39,47,43,48,44,42,41,40,37,38,45,46,49/E:(2,3)(4,5)(47,48)/CRV:49.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s9;s11s12;s3;;;;;;;s7;s8;s11s15;s21;s2;s4;s5s22;s6s24;s16s17s25;s18s19s26;s1s12;s2s10s13;s4s25;s3s28;s5s26;s6s27;d1;d2;d3;d4;d5;d6;d7;d8;;;s7;s8;s20s31d45d46;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s47;s48;/rC:-2.4914,.8227,0;.3198,2.5773,0;5.9864,4.7884,0;.1428,4.0728,0;1.5833,4.512,0;3.8521,5.8731,0;4.2145,9.0145,0;2.1511,6.6748,0;;.5952,.8106,0;-1.8998,1.629,0;-.9547,.3156,0;-.9501,1.3157,0;6.1918,3.8097,0;-4.275,3.015,0;2.4825,2.0094,0;3.2558,3.1935,0;-1.2467,5.8247,0;-.4734,7.0088,0;-3.1703,-.6252,0;4.4199,8.0358,0;2.3565,5.6961,0;-3.4113,2.511,0;4.6253,7.0572,0;1.2984,2.7827,0;-.0626,5.0515,0;2.5619,4.7174,0;4.8307,6.0785,0;2.2771,2.9881,0;-.268,6.0302,0;-1.9073,.011,0;.0083,1.627,0;1.093,3.7613,0;5.0362,5.0998,0;.916,5.2569,0;3.5406,4.9228,0;-3.4914,.8273,0;-.3475,3.3221,0;6.7313,5.4556,0;-.6021,3.4056,0;1.2718,3.5618,0;3.1848,6.6179,0;3.2643,9.326,0;2.896,7.342,0;-1.2711,-1.252,0;-2.5341,-1.8882,0;4.9594,9.6818,0;1.2009,6.9862,0;-2.2207,-.9386,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1433,0;.9651,.4742,0;-1.6944,2.0848,0;-.9571,-.1844,0;-.949,1.8157,0;6.6812,3.9124,0;5.7025,3.707,0;6.2945,3.3203,0;-4.527,2.5831,0;-4.023,3.4468,0;-4.7068,3.267,0;1.9932,1.9067,0;2.9719,2.1121,0;2.5852,1.5201,0;3.3585,2.7041,0;3.1531,3.6828,0;3.7451,3.2962,0;-1.144,5.3354,0;-1.3494,6.3141,0;-1.7361,5.722,0;-.9628,6.9061,0;.0159,7.1115,0;-.5762,7.4982,0;-3.327,-1.1,0;-3.0136,-.1504,0;-3.6451,-.4685,0;3.9306,7.9331,0;4.9093,8.1386,0;2.8459,5.7988,0;1.8672,5.5934,0;-3.6633,2.0791,0;-3.1593,2.9428,0;4.136,6.9545,0;5.1147,7.1599,0;1.4011,2.2933,0;-.552,4.9488,0;2.6646,4.2281,0;5.3201,6.1812,0;2.1744,3.4774,0;.2213,6.1329,0;1.4655,4.095,0;4.6637,4.7662,0;1.0718,5.732,0;3.8742,4.5504,0;4.8567,10.1711,0;1.0982,7.4756,0;
Duplicates	CHEMBL111936_s0;CHEMBL115042_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111936_s0.sdf