CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198624_p7 (2541551)

Formula C₃₈H₅₂NO₇

MW 634.83

InChIKey SREMELUQXGETRW-UETDCQQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 5.3905

PSA 100.41

MR 180.149

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.80956

PM7_Total_Energy_ev -7616.73486

PM7_Electronic_Energy_ev -94319.73119

PM7_Dipole_Debye 26.29022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.147

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 569.44

PM7_COSMO_Volue_cubic_ang 815.96

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 11.147

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -7.547

PM7_Electronigativity_ev 7.547

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 7.910723472222222

OPENEYE_Name 2-[[(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-1,3,9,11-tetraoxo-8,14-dihydrochromeno[2,3-c]xanthen-7-yl]oxy]ethyl-dimethyl-ammonium

SMILES c1c2c(c3c(c1OCC[NH+](C)C)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C

Canonical_SMILES C[NH+](CCOc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)C

InChI 1/C38H51NO7/c1-18(2)22-24-20(44-16-15-39(13)14)17-21-25(28(24)46-32-27(22)30(41)36(7,8)34(43)38(32,11)12)23(19(3)4)26-29(40)35(5,6)33(42)37(9,10)31(26)45-21/h17-19,22-23H,15-16H2,1-14H3/p+1/fC38H52NO7/h39H/q+1

InChI_3D 1S/C38H51NO7/c1-18(2)22-24-20(44-16-15-39(13)14)17-21-25(28(24)46-32-27(22)30(41)36(7,8)34(43)38(32,11)12)23(19(3)4)26-29(40)35(5,6)33(42)37(9,10)31(26)45-21/h17-19,22-23H,15-16H2,1-14H3/p+1/t22-,23+/m0/s1

AuxInfo 1/1/N:31,32,29,30,25,26,27,28,21,22,23,24,33,34,35,36,1,38,37,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,39,40,41,42,43,46,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;;s35;s15s29s30;s16s31s32;s33s34s35;d11;d12;d13;d14;s4s9;s5s10;s6s36;s1;s15;s16;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;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;7.1083,-3.4679,0;6.1143,-4.4739,0;6.1023,-2.4739,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;6.1083,-3.4739,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;7.1053,-2.9679,0;7.1113,-3.9679,0;7.6083,-3.4649,0;6.6143,-4.4709,0;5.6143,-4.4769,0;6.1173,-4.9739,0;5.6023,-2.4769,0;6.6023,-2.4709,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;5.6083,-3.4769,0;

Duplicates CHEMBL5198624_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.sdf

Formula	C₃₈H₅₂NO₇
MW	634.83
InChIKey	SREMELUQXGETRW-UETDCQQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	5.3905
PSA	100.41
MR	180.149
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.80956
PM7_Total_Energy_ev	-7616.73486
PM7_Electronic_Energy_ev	-94319.73119
PM7_Dipole_Debye	26.29022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.147
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	569.44
PM7_COSMO_Volue_cubic_ang	815.96
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	11.147
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-7.547
PM7_Electronigativity_ev	7.547
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	7.910723472222222
OPENEYE_Name	2-[[(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-1,3,9,11-tetraoxo-8,14-dihydrochromeno[2,3-c]xanthen-7-yl]oxy]ethyl-dimethyl-ammonium
SMILES	c1c2c(c3c(c1OCC[NH+](C)C)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C
Canonical_SMILES	C[NH+](CCOc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)C
InChI	1/C38H51NO7/c1-18(2)22-24-20(44-16-15-39(13)14)17-21-25(28(24)46-32-27(22)30(41)36(7,8)34(43)38(32,11)12)23(19(3)4)26-29(40)35(5,6)33(42)37(9,10)31(26)45-21/h17-19,22-23H,15-16H2,1-14H3/p+1/fC38H52NO7/h39H/q+1
InChI_3D	1S/C38H51NO7/c1-18(2)22-24-20(44-16-15-39(13)14)17-21-25(28(24)46-32-27(22)30(41)36(7,8)34(43)38(32,11)12)23(19(3)4)26-29(40)35(5,6)33(42)37(9,10)31(26)45-21/h17-19,22-23H,15-16H2,1-14H3/p+1/t22-,23+/m0/s1
AuxInfo	1/1/N:31,32,29,30,25,26,27,28,21,22,23,24,33,34,35,36,1,38,37,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,39,40,41,42,43,46,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;;s35;s15s29s30;s16s31s32;s33s34s35;d11;d12;d13;d14;s4s9;s5s10;s6s36;s1;s15;s16;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;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s39;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;7.1083,-3.4679,0;6.1143,-4.4739,0;6.1023,-2.4739,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;6.1083,-3.4739,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;7.1053,-2.9679,0;7.1113,-3.9679,0;7.6083,-3.4649,0;6.6143,-4.4709,0;5.6143,-4.4769,0;6.1173,-4.9739,0;5.6023,-2.4769,0;6.6023,-2.4709,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;5.6083,-3.4769,0;
Duplicates	CHEMBL5198624_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198624_p7.sdf