CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195639_p7 (2538374)

Formula C₄₀H₅₆NO₇

MW 662.88

InChIKey CSRQZSQHVQJVKH-YCANQFTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 8

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 6.81

logP 6.1707

PSA 100.41

MR 189.763

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.04745

PM7_Total_Energy_ev -7917.06081

PM7_Electronic_Energy_ev -101291.36656

PM7_Dipole_Debye 23.31911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.176

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 592.9

PM7_COSMO_Volue_cubic_ang 862.59

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.176

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -7.3625

PM7_Electronigativity_ev 7.3625

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 7.107172708797693

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-diethyl-ammonium

SMILES c1c2c(c3c(c1OCC[NH+](CC)CC)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 CC[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)CC

InChI 1/C40H55NO7/c1-15-41(16-2)17-18-46-22-19-23-27(25(21(5)6)28-31(42)37(7,8)35(44)39(11,12)33(28)47-23)30-26(22)24(20(3)4)29-32(43)38(9,10)36(45)40(13,14)34(29)48-30/h19-21,24-25H,15-18H2,1-14H3/p+1/fC40H56NO7/h41H/q+1

InChI_3D 1S/C40H55NO7/c1-15-41(16-2)17-18-46-22-19-23-27(25(21(5)6)28-31(42)37(7,8)35(44)39(11,12)33(28)47-23)30-26(22)24(20(3)4)29-32(43)38(9,10)36(45)40(13,14)34(29)48-30/h19-21,24-25H,15-18H2,1-14H3/p+1/t24-,25+/m0/s1

AuxInfo 1/1/N:29,30,33,34,31,32,25,26,27,28,21,22,23,24,35,36,37,38,1,40,39,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,41,42,43,44,45,48,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;s29;s30;;s37;s15s31s32;s16s33s34;s35s36s37;d11;d12;d13;d14;s4s9;s5s10;s6s38;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;s37;s38;s38;s39;s40;s41;/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;8.1083,-3.4619,0;6.1203,-5.4739,0;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;8.1052,-2.9619,0;8.1113,-3.9619,0;8.6082,-3.4589,0;6.6203,-5.4709,0;5.6203,-5.4769,0;6.1234,-5.9739,0;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;7.1113,-3.9679,0;7.1053,-2.9679,0;5.6143,-4.4769,0;6.6143,-4.4709,0;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 CHEMBL5195639_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.sdf

Formula	C₄₀H₅₆NO₇
MW	662.88
InChIKey	CSRQZSQHVQJVKH-YCANQFTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	8
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	6.81
logP	6.1707
PSA	100.41
MR	189.763
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.04745
PM7_Total_Energy_ev	-7917.06081
PM7_Electronic_Energy_ev	-101291.36656
PM7_Dipole_Debye	23.31911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.176
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	592.9
PM7_COSMO_Volue_cubic_ang	862.59
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.176
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-7.3625
PM7_Electronigativity_ev	7.3625
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	7.107172708797693
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-diethyl-ammonium
SMILES	c1c2c(c3c(c1OCC[NH+](CC)CC)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	CC[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)CC
InChI	1/C40H55NO7/c1-15-41(16-2)17-18-46-22-19-23-27(25(21(5)6)28-31(42)37(7,8)35(44)39(11,12)33(28)47-23)30-26(22)24(20(3)4)29-32(43)38(9,10)36(45)40(13,14)34(29)48-30/h19-21,24-25H,15-18H2,1-14H3/p+1/fC40H56NO7/h41H/q+1
InChI_3D	1S/C40H55NO7/c1-15-41(16-2)17-18-46-22-19-23-27(25(21(5)6)28-31(42)37(7,8)35(44)39(11,12)33(28)47-23)30-26(22)24(20(3)4)29-32(43)38(9,10)36(45)40(13,14)34(29)48-30/h19-21,24-25H,15-18H2,1-14H3/p+1/t24-,25+/m0/s1
AuxInfo	1/1/N:29,30,33,34,31,32,25,26,27,28,21,22,23,24,35,36,37,38,1,40,39,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,41,42,43,44,45,48,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;s29;s30;;s37;s15s31s32;s16s33s34;s35s36s37;d11;d12;d13;d14;s4s9;s5s10;s6s38;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;s37;s38;s38;s39;s40;s41;/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;8.1083,-3.4619,0;6.1203,-5.4739,0;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;8.1052,-2.9619,0;8.1113,-3.9619,0;8.6082,-3.4589,0;6.6203,-5.4709,0;5.6203,-5.4769,0;6.1234,-5.9739,0;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;7.1113,-3.9679,0;7.1053,-2.9679,0;5.6143,-4.4769,0;6.6143,-4.4709,0;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	CHEMBL5195639_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p7.sdf