CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185239_s0_p0 (99890)

Formula C₄₀H₃₄N₂O₈

MW 670.72

InChIKey NPXJNMATXQKVIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 50

Number_Rings 10

Number_Bonds 93

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 8.0478

PSA 179.58

MR 202.418

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.56194

PM7_Total_Energy_ev -8107.09225

PM7_Electronic_Energy_ev -94390.79238

PM7_Dipole_Debye 2.15309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -2.434

PM7_COSMO_Area_square_ang 555.69

PM7_COSMO_Volue_cubic_ang 715.37

PM7_Electron_Affinity_ev 2.434

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 5.756

PM7_Global_Hardness_ev 2.878

PM7_Global_Softness_ev 0.34746351633078526

PM7_Chemical_Potential_ev -5.312

PM7_Electronigativity_ev 5.312

PM7_Back_Donation_Energy_ev -0.7195

PM7_Electrophilicity_ev 4.902248783877693

OPENEYE_Name 9,11,13,16,18,20-hexahydroxy-5,24-dimethyl-12,17-bis[(2~{S})-2-piperidyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione

SMILES c12c3c4c5c6c1c(c(c7c2c(c8c3c(c(c4c(c(c5O)C9CCCCN9)O)O)c(=O)cc8C)c(cc7=O)C)O)c(c(c6O)C1CCCCN1)O

Canonical_SMILES Oc1c([C@@H]2CCCCN2)c(O)c2c3c1c(O)c1C(=O)C=C(c4c1c3c1c3c2c(O)c([C@@H]2CCCCN2)c(c3c(c2c1c4C(=CC2=O)C)O)O)C

InChI 1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-42,45-50H,3-10H2,1-2H3

InChI_3D 1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-42,45-50H,3-10H2,1-2H3/t15-,16-/m0/s1

AuxInfo 1/0/N:39,40,29,30,31,32,33,34,35,36,23,24,25,26,37,38,27,28,11,12,15,16,13,14,7,8,1,2,3,4,5,6,9,10,17,18,21,22,19,20,41,42,43,44,45,46,49,50,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;d7;d8s11;s7;s8;;;s5d15;s6d16;s9d13;s10d14;d9s15;d10s16;;;s11d23;s12d24;s13s23;s14s24;;;s29;s30;s29;s30;s31;s32;s15s33;s16s34;s25;s26;s35s37;s36s38;d27;d28;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:2.5136,6.0016,0;3.5241,6.1663,0;2.1731,5.0489,0;4.1679,5.4007,0;2.826,4.2724,0;3.8192,4.4515,0;1.8607,6.7722,0;3.8638,7.1086,0;1.1702,4.8754,0;5.1585,5.573,0;2.2097,7.725,0;3.2172,7.8715,0;.8641,6.6042,0;4.8536,7.2848,0;1.4725,3.1448,0;5.4624,3.8514,0;2.4765,3.3161,0;4.4665,3.6777,0;.5195,5.6508,0;5.5027,6.5154,0;.8233,3.9223,0;5.8076,4.806,0;.551,8.3377,0;4.5459,8.9967,0;1.5595,8.5208,0;3.5532,8.815,0;.2086,7.3799,0;5.1941,8.2284,0;;7.9122,1.3905,0;-.8675,.4975,0;8.5602,2.1522,0;.8675,.4975,0;6.9275,1.5651,0;-.8675,1.5027,0;8.22,3.0981,0;.8675,1.5027,0;6.5874,2.511,0;2.1647,10.1629,0;2.9052,9.5766,0;0,2.0104,0;7.2319,3.2823,0;-.7754,7.2017,0;6.1785,8.4047,0;3.1167,2.5479,0;4.1229,2.7386,0;-.4651,5.476,0;6.4874,6.6899,0;-.1618,3.7498,0;6.7918,4.9827,0;.2276,8.719,0;4.7148,9.4674,0;.321,-.3833,0;-.321,-.3833,0;7.7398,.9211,0;8.344,1.1384,0;-1.0376,.0273,0;-1.36,.5838,0;8.8793,1.7673,0;8.9944,2.4001,0;1.36,.5838,0;1.0376,.0273,0;6.4349,1.4797,0;6.9266,1.0651,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.7129,3.1821,0;8.2239,3.5981,0;1.3597,1.4149,0;6.1539,2.2618,0;2.6338,9.9899,0;1.6955,10.3358,0;2.3376,10.632,0;2.5244,9.2527,0;3.2861,9.9006,0;2.5813,9.9575,0;0,2.5104,0;7.0627,3.7528,0;2.944,2.0786,0;4.4436,2.3551,0;-.7869,5.8587,0;6.658,7.1598,0;-.4827,4.1332,0;6.9614,5.4531,0;

Duplicates ChEBI185239_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.sdf

Formula	C₄₀H₃₄N₂O₈
MW	670.72
InChIKey	NPXJNMATXQKVIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	50
Number_Rings	10
Number_Bonds	93
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	8.0478
PSA	179.58
MR	202.418
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.56194
PM7_Total_Energy_ev	-8107.09225
PM7_Electronic_Energy_ev	-94390.79238
PM7_Dipole_Debye	2.15309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-2.434
PM7_COSMO_Area_square_ang	555.69
PM7_COSMO_Volue_cubic_ang	715.37
PM7_Electron_Affinity_ev	2.434
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	5.756
PM7_Global_Hardness_ev	2.878
PM7_Global_Softness_ev	0.34746351633078526
PM7_Chemical_Potential_ev	-5.312
PM7_Electronigativity_ev	5.312
PM7_Back_Donation_Energy_ev	-0.7195
PM7_Electrophilicity_ev	4.902248783877693
OPENEYE_Name	9,11,13,16,18,20-hexahydroxy-5,24-dimethyl-12,17-bis[(2~{S})-2-piperidyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
SMILES	c12c3c4c5c6c1c(c(c7c2c(c8c3c(c(c4c(c(c5O)C9CCCCN9)O)O)c(=O)cc8C)c(cc7=O)C)O)c(c(c6O)C1CCCCN1)O
Canonical_SMILES	Oc1c([C@@H]2CCCCN2)c(O)c2c3c1c(O)c1C(=O)C=C(c4c1c3c1c3c2c(O)c([C@@H]2CCCCN2)c(c3c(c2c1c4C(=CC2=O)C)O)O)C
InChI	1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-42,45-50H,3-10H2,1-2H3
InChI_3D	1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-42,45-50H,3-10H2,1-2H3/t15-,16-/m0/s1
AuxInfo	1/0/N:39,40,29,30,31,32,33,34,35,36,23,24,25,26,37,38,27,28,11,12,15,16,13,14,7,8,1,2,3,4,5,6,9,10,17,18,21,22,19,20,41,42,43,44,45,46,49,50,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;d7;d8s11;s7;s8;;;s5d15;s6d16;s9d13;s10d14;d9s15;d10s16;;;s11d23;s12d24;s13s23;s14s24;;;s29;s30;s29;s30;s31;s32;s15s33;s16s34;s25;s26;s35s37;s36s38;d27;d28;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:2.5136,6.0016,0;3.5241,6.1663,0;2.1731,5.0489,0;4.1679,5.4007,0;2.826,4.2724,0;3.8192,4.4515,0;1.8607,6.7722,0;3.8638,7.1086,0;1.1702,4.8754,0;5.1585,5.573,0;2.2097,7.725,0;3.2172,7.8715,0;.8641,6.6042,0;4.8536,7.2848,0;1.4725,3.1448,0;5.4624,3.8514,0;2.4765,3.3161,0;4.4665,3.6777,0;.5195,5.6508,0;5.5027,6.5154,0;.8233,3.9223,0;5.8076,4.806,0;.551,8.3377,0;4.5459,8.9967,0;1.5595,8.5208,0;3.5532,8.815,0;.2086,7.3799,0;5.1941,8.2284,0;;7.9122,1.3905,0;-.8675,.4975,0;8.5602,2.1522,0;.8675,.4975,0;6.9275,1.5651,0;-.8675,1.5027,0;8.22,3.0981,0;.8675,1.5027,0;6.5874,2.511,0;2.1647,10.1629,0;2.9052,9.5766,0;0,2.0104,0;7.2319,3.2823,0;-.7754,7.2017,0;6.1785,8.4047,0;3.1167,2.5479,0;4.1229,2.7386,0;-.4651,5.476,0;6.4874,6.6899,0;-.1618,3.7498,0;6.7918,4.9827,0;.2276,8.719,0;4.7148,9.4674,0;.321,-.3833,0;-.321,-.3833,0;7.7398,.9211,0;8.344,1.1384,0;-1.0376,.0273,0;-1.36,.5838,0;8.8793,1.7673,0;8.9944,2.4001,0;1.36,.5838,0;1.0376,.0273,0;6.4349,1.4797,0;6.9266,1.0651,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.7129,3.1821,0;8.2239,3.5981,0;1.3597,1.4149,0;6.1539,2.2618,0;2.6338,9.9899,0;1.6955,10.3358,0;2.3376,10.632,0;2.5244,9.2527,0;3.2861,9.9006,0;2.5813,9.9575,0;0,2.5104,0;7.0627,3.7528,0;2.944,2.0786,0;4.4436,2.3551,0;-.7869,5.8587,0;6.658,7.1598,0;-.4827,4.1332,0;6.9614,5.4531,0;
Duplicates	ChEBI185239_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185239_s0_p0.sdf