CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190264 (104354)

Formula C₃₇H₄₅NO₆

MW 599.77

InChIKey LTCFBVUSILPMGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 10

Number_Bonds 98

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 5.0083

PSA 107.47

MR 166.838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.19287

PM7_Total_Energy_ev -7107.08727

PM7_Electronic_Energy_ev -84475.62024

PM7_Dipole_Debye 1.51011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 527.73

PM7_COSMO_Volue_cubic_ang 719.4

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.1311669679591074

OPENEYE_Name (1~{S},2~{R},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol

SMILES c1cc2c3c4c1CC(=C)C5C4(C(C5)C(OC6c3c([nH]2)C7(C6CCC8(C7(CCC9C81C(O1)C(C(O9)C(=C)C)O)C)O)C)(C)C)O

Canonical_SMILES CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@H]1O)O4)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c4c2[C@H]1OC(C)(C)[C@@H]1[C@]2(c4c(cc3)CC(=C)[C@H]2C1)O)C

InChI 1/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3

InChI_3D 1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1

AuxInfo 1/0/N:11,33,10,36,37,35,34,1,2,14,15,16,17,13,18,12,9,4,22,20,7,23,24,3,6,5,26,21,19,8,25,32,29,28,31,27,30,38,42,44,43,40,39,41/E:(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;;d9;;d11;s4s9;;;s15;s14;;s6;s9s18;s12;s14s19;s18;s15;;s21s25;s5s20s23;s8s22;s16s28;s24s25;s17s29s30;s23;s12;s28;s29;s32;s32;s7s8;s19s32;s21s24;s25s30;s26;s27;s31;s1;s2;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s42;s43;s44;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;1.2929,2.9568,0;0,1.7321,0;.5497,3.6259,0;2.5,-.866,0;3.375,-2.3816,0;-1.8105,8.8818,0;-.9815,9.441,0;1.5,-.866,0;2.5388,5.244,0;-.8515,6.4711,0;-.4448,5.5575,0;2.1321,6.1575,0;3.866,.5,0;2.1589,3.4568,0;3,0,0;-.0827,9.0027,0;1.951,4.4349,0;3.366,1.366,0;-.2637,7.2801,0;1.3186,7.9846,0;.9118,8.8981,0;2.5,.866,0;.9565,4.5395,0;.5497,5.453,0;.7308,7.1756,0;1.1375,6.262,0;3.6248,2.332,0;-1.0512,10.4386,0;1.5443,5.3485,0;-.4789,4.0372,0;4.8623,3.5694,0;5.1404,1.457,0;-.3163,3.1259,0;3.1248,3.198,0;-.6705,8.1937,0;1.7253,7.0711,0;.7898,10.6439,0;2.3695,1.8575,0;.143,6.3666,0;-.25,-.433,0;-1,.866,0;3.875,-2.3816,0;3.125,-2.8146,0;-2.2599,9.101,0;-1.7756,8.3831,0;1.5868,-1.3584,0;1.0302,-1.037,0;2.9533,5.5236,0;2.8861,4.8843,0;-1.266,6.1915,0;-1.1988,6.8308,0;-.4099,5.0588,0;-.9299,5.4366,0;2.0972,6.6563,0;2.6172,6.2785,0;4.299,.75,0;4.116,.067,0;2.2242,2.9611,0;3.3536,-.3536,0;.0551,9.4833,0;2.4401,4.331,0;2.9693,1.6704,0;.0302,7.6846,0;1.7754,8.188,0;1.397,9.0191,0;-.5525,10.4735,0;-1.55,10.4037,0;-1.0861,10.9374,0;1.1398,5.6424,0;1.9488,5.0546,0;1.8382,5.753,0;-.0744,3.7433,0;-.8834,4.3311,0;-.7728,3.6327,0;4.5087,3.9229,0;5.2158,3.9229,0;5.2158,3.2158,0;5.3904,1.89,0;4.8904,1.0239,0;5.5734,1.2069,0;-.7731,3.3293,0;1.2043,10.9235,0;1.9075,2.0488,0;-.1509,5.9621,0;

Duplicates ChEBI190264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.sdf

Formula	C₃₇H₄₅NO₆
MW	599.77
InChIKey	LTCFBVUSILPMGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	10
Number_Bonds	98
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	5.0083
PSA	107.47
MR	166.838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.19287
PM7_Total_Energy_ev	-7107.08727
PM7_Electronic_Energy_ev	-84475.62024
PM7_Dipole_Debye	1.51011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	527.73
PM7_COSMO_Volue_cubic_ang	719.4
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.1311669679591074
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol
SMILES	c1cc2c3c4c1CC(=C)C5C4(C(C5)C(OC6c3c([nH]2)C7(C6CCC8(C7(CCC9C81C(O1)C(C(O9)C(=C)C)O)C)O)C)(C)C)O
Canonical_SMILES	CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@H]1O)O4)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c4c2[C@H]1OC(C)(C)[C@@H]1[C@]2(c4c(cc3)CC(=C)[C@H]2C1)O)C
InChI	1/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3
InChI_3D	1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
AuxInfo	1/0/N:11,33,10,36,37,35,34,1,2,14,15,16,17,13,18,12,9,4,22,20,7,23,24,3,6,5,26,21,19,8,25,32,29,28,31,27,30,38,42,44,43,40,39,41/E:(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;;d9;;d11;s4s9;;;s15;s14;;s6;s9s18;s12;s14s19;s18;s15;;s21s25;s5s20s23;s8s22;s16s28;s24s25;s17s29s30;s23;s12;s28;s29;s32;s32;s7s8;s19s32;s21s24;s25s30;s26;s27;s31;s1;s2;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s42;s43;s44;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;1.2929,2.9568,0;0,1.7321,0;.5497,3.6259,0;2.5,-.866,0;3.375,-2.3816,0;-1.8105,8.8818,0;-.9815,9.441,0;1.5,-.866,0;2.5388,5.244,0;-.8515,6.4711,0;-.4448,5.5575,0;2.1321,6.1575,0;3.866,.5,0;2.1589,3.4568,0;3,0,0;-.0827,9.0027,0;1.951,4.4349,0;3.366,1.366,0;-.2637,7.2801,0;1.3186,7.9846,0;.9118,8.8981,0;2.5,.866,0;.9565,4.5395,0;.5497,5.453,0;.7308,7.1756,0;1.1375,6.262,0;3.6248,2.332,0;-1.0512,10.4386,0;1.5443,5.3485,0;-.4789,4.0372,0;4.8623,3.5694,0;5.1404,1.457,0;-.3163,3.1259,0;3.1248,3.198,0;-.6705,8.1937,0;1.7253,7.0711,0;.7898,10.6439,0;2.3695,1.8575,0;.143,6.3666,0;-.25,-.433,0;-1,.866,0;3.875,-2.3816,0;3.125,-2.8146,0;-2.2599,9.101,0;-1.7756,8.3831,0;1.5868,-1.3584,0;1.0302,-1.037,0;2.9533,5.5236,0;2.8861,4.8843,0;-1.266,6.1915,0;-1.1988,6.8308,0;-.4099,5.0588,0;-.9299,5.4366,0;2.0972,6.6563,0;2.6172,6.2785,0;4.299,.75,0;4.116,.067,0;2.2242,2.9611,0;3.3536,-.3536,0;.0551,9.4833,0;2.4401,4.331,0;2.9693,1.6704,0;.0302,7.6846,0;1.7754,8.188,0;1.397,9.0191,0;-.5525,10.4735,0;-1.55,10.4037,0;-1.0861,10.9374,0;1.1398,5.6424,0;1.9488,5.0546,0;1.8382,5.753,0;-.0744,3.7433,0;-.8834,4.3311,0;-.7728,3.6327,0;4.5087,3.9229,0;5.2158,3.9229,0;5.2158,3.2158,0;5.3904,1.89,0;4.8904,1.0239,0;5.5734,1.2069,0;-.7731,3.3293,0;1.2043,10.9235,0;1.9075,2.0488,0;-.1509,5.9621,0;
Duplicates	ChEBI190264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190264.sdf