CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191772 (105526)

Formula C₃₆H₄₀N₂O₆

MW 596.72

InChIKey QFSZYBIYCZLMMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 5.8164

PSA 77.54

MR 176.018

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.26477

PM7_Total_Energy_ev -7102.78622

PM7_Electronic_Energy_ev -76682.44394

PM7_Dipole_Debye 4.80396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 557.67

PM7_COSMO_Volue_cubic_ang 736.84

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.6867567676642246

OPENEYE_Name (~{Z})-3-[(1~{R},2~{S},3~{S},4~{R})-2-(1,3-benzodioxol-5-yl)-4-[(1~{E},3~{E})-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(1-piperidyl)prop-2-en-1-one

SMILES c1cc2c(cc1C=CC=CC3C(C(C3C(=O)N4CCCCC4)c5ccc6c(c5)OCO6)C=CC(=O)N7CCCCC7)OCO2

Canonical_SMILES O=C([C@H]1[C@H](/C=C/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=CC(=O)N1CCCCC1)N1CCCCC1

InChI 1/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2

InChI_3D 1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1

AuxInfo 1/0/N:21,22,14,15,23,24,25,26,13,17,1,2,18,3,4,16,27,28,29,30,5,6,31,32,7,8,34,35,9,10,11,12,19,33,36,20,37,38,39,40,41,42,43,44/E:(5,6)(7,8)(17,18)(19,20)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;w15;w16;s16;;;;s21;s21;s22;s22;s23;s24;s25;s26;;;s8;s17;s18s33s34;s20s33s34;s19s27s28;s20s29s30;d19;d20;s9s31;s10s32;s11s31;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:2.9992,9.5004,0;-5.1284,4.3684,0;3.5059,10.3691,0;-5.6351,3.4997,0;1.4943,10.3663,0;-3.6235,3.5026,0;1.9934,9.499,0;-4.1226,4.3699,0;2.9968,11.2364,0;-5.126,2.6324,0;1.9897,11.235,0;-4.1189,2.6339,0;1.4934,8.633,0;.4934,8.633,0;-.0066,7.767,0;-.866,3.5104,0;-1.0066,7.767,0;-.866,4.5104,0;0,3.0104,0;-3.6136,7.2514,0;;-3.6136,10.2618,0;-.8675,.4975,0;.8675,.4975,0;-4.4811,9.7643,0;-2.7461,9.7643,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4811,8.7591,0;-2.7461,8.7591,0;2.491,12.7855,0;-4.6202,1.0834,0;-3.2476,5.8854,0;-1.8816,6.2514,0;-2.3816,5.3854,0;-2.7476,6.7514,0;0,2.0104,0;-3.6136,8.2514,0;.866,3.5104,0;-4.4796,6.7514,0;3.3064,12.1947,0;-5.4356,1.6742,0;1.6771,12.1924,0;-3.8062,1.6765,0;3.2486,9.067,0;-5.3777,4.8018,0;4.0059,10.3698,0;-6.1351,3.499,0;.9943,10.3653,0;-3.1235,3.5035,0;1.7434,8.2,0;.2434,9.066,0;.2434,7.334,0;-1.299,3.2604,0;-1.2566,8.2,0;-.433,4.7604,0;.321,-.3833,0;-.321,-.3833,0;-3.2926,10.6452,0;-3.9346,10.6452,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.6512,10.2345,0;-4.9736,9.678,0;-2.2536,9.678,0;-2.576,10.2345,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.9734,8.8469,0;-4.654,8.29,0;-2.5733,8.29,0;-2.2539,8.8469,0;2.8251,13.1575,0;2.1559,13.1566,0;-4.9543,.7113,0;-4.2851,.7122,0;-3.6806,6.1354,0;-1.4486,6.0014,0;-2.6316,4.9524,0;-2.4976,7.1844,0;

Duplicates ChEBI191772

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.sdf

Formula	C₃₆H₄₀N₂O₆
MW	596.72
InChIKey	QFSZYBIYCZLMMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	5.8164
PSA	77.54
MR	176.018
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.26477
PM7_Total_Energy_ev	-7102.78622
PM7_Electronic_Energy_ev	-76682.44394
PM7_Dipole_Debye	4.80396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	557.67
PM7_COSMO_Volue_cubic_ang	736.84
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.6867567676642246
OPENEYE_Name	(~{Z})-3-[(1~{R},2~{S},3~{S},4~{R})-2-(1,3-benzodioxol-5-yl)-4-[(1~{E},3~{E})-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(1-piperidyl)prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC=CC3C(C(C3C(=O)N4CCCCC4)c5ccc6c(c5)OCO6)C=CC(=O)N7CCCCC7)OCO2
Canonical_SMILES	O=C([C@H]1[C@H](/C=C/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=CC(=O)N1CCCCC1)N1CCCCC1
InChI	1/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2
InChI_3D	1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1
AuxInfo	1/0/N:21,22,14,15,23,24,25,26,13,17,1,2,18,3,4,16,27,28,29,30,5,6,31,32,7,8,34,35,9,10,11,12,19,33,36,20,37,38,39,40,41,42,43,44/E:(5,6)(7,8)(17,18)(19,20)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;w15;w16;s16;;;;s21;s21;s22;s22;s23;s24;s25;s26;;;s8;s17;s18s33s34;s20s33s34;s19s27s28;s20s29s30;d19;d20;s9s31;s10s32;s11s31;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:2.9992,9.5004,0;-5.1284,4.3684,0;3.5059,10.3691,0;-5.6351,3.4997,0;1.4943,10.3663,0;-3.6235,3.5026,0;1.9934,9.499,0;-4.1226,4.3699,0;2.9968,11.2364,0;-5.126,2.6324,0;1.9897,11.235,0;-4.1189,2.6339,0;1.4934,8.633,0;.4934,8.633,0;-.0066,7.767,0;-.866,3.5104,0;-1.0066,7.767,0;-.866,4.5104,0;0,3.0104,0;-3.6136,7.2514,0;;-3.6136,10.2618,0;-.8675,.4975,0;.8675,.4975,0;-4.4811,9.7643,0;-2.7461,9.7643,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4811,8.7591,0;-2.7461,8.7591,0;2.491,12.7855,0;-4.6202,1.0834,0;-3.2476,5.8854,0;-1.8816,6.2514,0;-2.3816,5.3854,0;-2.7476,6.7514,0;0,2.0104,0;-3.6136,8.2514,0;.866,3.5104,0;-4.4796,6.7514,0;3.3064,12.1947,0;-5.4356,1.6742,0;1.6771,12.1924,0;-3.8062,1.6765,0;3.2486,9.067,0;-5.3777,4.8018,0;4.0059,10.3698,0;-6.1351,3.499,0;.9943,10.3653,0;-3.1235,3.5035,0;1.7434,8.2,0;.2434,9.066,0;.2434,7.334,0;-1.299,3.2604,0;-1.2566,8.2,0;-.433,4.7604,0;.321,-.3833,0;-.321,-.3833,0;-3.2926,10.6452,0;-3.9346,10.6452,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.6512,10.2345,0;-4.9736,9.678,0;-2.2536,9.678,0;-2.576,10.2345,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.9734,8.8469,0;-4.654,8.29,0;-2.5733,8.29,0;-2.2539,8.8469,0;2.8251,13.1575,0;2.1559,13.1566,0;-4.9543,.7113,0;-4.2851,.7122,0;-3.6806,6.1354,0;-1.4486,6.0014,0;-2.6316,4.9524,0;-2.4976,7.1844,0;
Duplicates	ChEBI191772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191772.sdf