CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185112 (2526874)

Formula C₂₈H₂₈N₄O₇S

MW 564.61

InChIKey OHMCPFVLPZTNSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.48

logP 2.9747

PSA 147.49

MR 151.816

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.77486

PM7_Total_Energy_ev -6805.35343

PM7_Electronic_Energy_ev -74169.94593

PM7_Dipole_Debye 3.48359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 455.36

PM7_COSMO_Volue_cubic_ang 618.1

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.896556107697868

OPENEYE_Name (3'~{S},3'~{a}~{S},11~{R},13~{S},15~{R})-15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonyl-spiro[14-oxa-2,10-diazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7-tetraene-13,4'-3~{a}~{H}-imidazo[1,2-a]indole]-1',9,17-trione

SMILES c1ccc2c(c1)c(=O)n3c(n2)C(=O)C(C4(C3CC5(O4)c6ccccc6N7C5N(C(C7=O)(C)C)S(=O)(=O)C)O)(C)C

Canonical_SMILES O=c1c2ccccc2nc2n1[C@@H]1C[C@]3(O[C@@]1(C(C2=O)(C)C)O)c1ccccc1N1[C@H]3N(S(=O)(=O)C)C(C1=O)(C)C

InChI 1/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3

InChI_3D 1S/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3/t19-,23+,27+,28+/m1/s1

AuxInfo 1/0/N:24,25,26,27,28,1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,15,13,19,16,21,22,20,23,29,30,31,32,34,33,35,39,36,37,38,40/E:(1,2)(3,4)(37,38)/CRV:40.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s14;;;s17;;s10s17s19;s14;s16;s18s21;s21;s21;s22;s22;;s11d15;s12s16s19;s13s15s18;s19s22;d13;d14;d16;;;s20s23;s23;s28s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s39;/rC:;7.7834,-2.9613,0;-.5,-.866,0;8.4525,-2.2182,0;1,0,0;6.8052,-2.7534,0;0,-1.7321,0;8.1435,-1.2671,0;1.5,-.866,0;6.4962,-1.8024,0;1,-1.7321,0;7.1654,-1.0592,0;2.5,-.866,0;3,-3.4641,0;2.5,-2.5981,0;6.7699,.8013,0;4.6691,-.9889,0;4,-1.7321,0;5.6872,-.4011,0;5.5827,-1.3956,0;4,-3.4641,0;5.8563,1.2081,0;4.5,-2.5981,0;4.9397,-3.8061,0;3.6961,-5.1875,0;5.0473,1.7958,0;6.7313,2.7236,0;2.4523,.7524,0;1.5,-2.5981,0;6.6654,-.1932,0;3,-1.7321,0;5.1872,.4649,0;3,0,0;2.5,-4.3301,0;7.6359,1.3013,0;3.5513,1.6424,0;3.3423,-.3467,0;5.4781,-2.3902,0;3.5,-2.5981,0;3.4468,.6478,0;-.25,.433,0;7.9379,-3.4369,0;-1,-.866,0;8.9416,-2.3222,0;1.25,.433,0;6.4707,-3.125,0;-.25,-2.1651,0;8.4781,-.8956,0;4.2646,-.695,0;4.9191,-.5559,0;3.7966,-1.2753,0;6.0588,-.7357,0;5.1107,-3.3363,0;4.7687,-4.276,0;5.4095,-3.9771,0;4.1885,-5.2743,0;3.2037,-5.1007,0;3.6093,-5.6799,0;4.7534,1.3913,0;5.3412,2.2003,0;4.6428,2.0897,0;6.2983,2.9736,0;7.1643,2.4736,0;6.9813,3.1566,0;2.5045,1.2496,0;2.4,.2551,0;1.955,.8046,0;3.25,-2.1651,0;

Duplicates CHEMBL5185112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.sdf

Formula	C₂₈H₂₈N₄O₇S
MW	564.61
InChIKey	OHMCPFVLPZTNSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.48
logP	2.9747
PSA	147.49
MR	151.816
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.77486
PM7_Total_Energy_ev	-6805.35343
PM7_Electronic_Energy_ev	-74169.94593
PM7_Dipole_Debye	3.48359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	455.36
PM7_COSMO_Volue_cubic_ang	618.1
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.896556107697868
OPENEYE_Name	(3'~{S},3'~{a}~{S},11~{R},13~{S},15~{R})-15-hydroxy-2',2',16,16-tetramethyl-3'-methylsulfonyl-spiro[14-oxa-2,10-diazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7-tetraene-13,4'-3~{a}~{H}-imidazo[1,2-a]indole]-1',9,17-trione
SMILES	c1ccc2c(c1)c(=O)n3c(n2)C(=O)C(C4(C3CC5(O4)c6ccccc6N7C5N(C(C7=O)(C)C)S(=O)(=O)C)O)(C)C
Canonical_SMILES	O=c1c2ccccc2nc2n1[C@@H]1C[C@]3(O[C@@]1(C(C2=O)(C)C)O)c1ccccc1N1[C@H]3N(S(=O)(=O)C)C(C1=O)(C)C
InChI	1/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3
InChI_3D	1S/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3/t19-,23+,27+,28+/m1/s1
AuxInfo	1/0/N:24,25,26,27,28,1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,15,13,19,16,21,22,20,23,29,30,31,32,34,33,35,39,36,37,38,40/E:(1,2)(3,4)(37,38)/CRV:40.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s14;;;s17;;s10s17s19;s14;s16;s18s21;s21;s21;s22;s22;;s11d15;s12s16s19;s13s15s18;s19s22;d13;d14;d16;;;s20s23;s23;s28s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s39;/rC:;7.7834,-2.9613,0;-.5,-.866,0;8.4525,-2.2182,0;1,0,0;6.8052,-2.7534,0;0,-1.7321,0;8.1435,-1.2671,0;1.5,-.866,0;6.4962,-1.8024,0;1,-1.7321,0;7.1654,-1.0592,0;2.5,-.866,0;3,-3.4641,0;2.5,-2.5981,0;6.7699,.8013,0;4.6691,-.9889,0;4,-1.7321,0;5.6872,-.4011,0;5.5827,-1.3956,0;4,-3.4641,0;5.8563,1.2081,0;4.5,-2.5981,0;4.9397,-3.8061,0;3.6961,-5.1875,0;5.0473,1.7958,0;6.7313,2.7236,0;2.4523,.7524,0;1.5,-2.5981,0;6.6654,-.1932,0;3,-1.7321,0;5.1872,.4649,0;3,0,0;2.5,-4.3301,0;7.6359,1.3013,0;3.5513,1.6424,0;3.3423,-.3467,0;5.4781,-2.3902,0;3.5,-2.5981,0;3.4468,.6478,0;-.25,.433,0;7.9379,-3.4369,0;-1,-.866,0;8.9416,-2.3222,0;1.25,.433,0;6.4707,-3.125,0;-.25,-2.1651,0;8.4781,-.8956,0;4.2646,-.695,0;4.9191,-.5559,0;3.7966,-1.2753,0;6.0588,-.7357,0;5.1107,-3.3363,0;4.7687,-4.276,0;5.4095,-3.9771,0;4.1885,-5.2743,0;3.2037,-5.1007,0;3.6093,-5.6799,0;4.7534,1.3913,0;5.3412,2.2003,0;4.6428,2.0897,0;6.2983,2.9736,0;7.1643,2.4736,0;6.9813,3.1566,0;2.5045,1.2496,0;2.4,.2551,0;1.955,.8046,0;3.25,-2.1651,0;
Duplicates	CHEMBL5185112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185112.sdf