CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195639_p0 (2538373)

Formula C₄₀H₅₅NO₇

MW 661.88

InChIKey CSRQZSQHVQJVKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.81

logP 7.5878

PSA 99.21

MR 188.505

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.91813

PM7_Total_Energy_ev -7909.4934

PM7_Electronic_Energy_ev -103231.79093

PM7_Dipole_Debye 4.30201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 560.69

PM7_COSMO_Volue_cubic_ang 865.1

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.455754422604423

OPENEYE_Name (8~{S},14~{R})-7-[2-(diethylamino)ethoxy]-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

SMILES c1c2c(c3c(c1OCCN(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 CCN(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

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/t24-,25+/m0/s1

AuxInfo 1/0/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)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.7584,-3.559,0;9.7375,-.0949,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;9.2532,-2.696,0;9.2427,-.964,0;7.748,-1.839,0;6.748,-1.845,0;1.4693,2.8491,0;7.8043,1.8546,0;8.748,-1.833,0;.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;6.742,-.8451,0;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;10.1899,-3.3064,0;9.3269,-3.8116,0;10.011,-3.9905,0;10.172,-.3423,0;9.303,.1524,0;9.9849,.3396,0;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;9.6847,-2.4434,0;8.8217,-2.9486,0;9.6773,-1.2114,0;8.8082,-.7166,0;7.751,-2.339,0;7.745,-1.339,0;6.248,-1.848,0;6.751,-2.345,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5195639_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.sdf

Formula	C₄₀H₅₅NO₇
MW	661.88
InChIKey	CSRQZSQHVQJVKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.81
logP	7.5878
PSA	99.21
MR	188.505
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.91813
PM7_Total_Energy_ev	-7909.4934
PM7_Electronic_Energy_ev	-103231.79093
PM7_Dipole_Debye	4.30201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	560.69
PM7_COSMO_Volue_cubic_ang	865.1
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.455754422604423
OPENEYE_Name	(8~{S},14~{R})-7-[2-(diethylamino)ethoxy]-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1c2c(c3c(c1OCCN(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	CCN(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
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/t24-,25+/m0/s1
AuxInfo	1/0/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)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.7584,-3.559,0;9.7375,-.0949,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;9.2532,-2.696,0;9.2427,-.964,0;7.748,-1.839,0;6.748,-1.845,0;1.4693,2.8491,0;7.8043,1.8546,0;8.748,-1.833,0;.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;6.742,-.8451,0;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;10.1899,-3.3064,0;9.3269,-3.8116,0;10.011,-3.9905,0;10.172,-.3423,0;9.303,.1524,0;9.9849,.3396,0;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;9.6847,-2.4434,0;8.8217,-2.9486,0;9.6773,-1.2114,0;8.8082,-.7166,0;7.751,-2.339,0;7.745,-1.339,0;6.248,-1.848,0;6.751,-2.345,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5195639_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195639_p0.sdf