CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3006_p7 (971)

Formula C₃₄H₄₄N₂O₄

MW 544.73

InChIKey GERIGMSHTUAXSI-GCLSIUTANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 5.4911

PSA 61.48

MR 164.431

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.19275

PM7_Total_Energy_ev -6310.38694

PM7_Electronic_Energy_ev -69502.09758

PM7_Dipole_Debye 22.32939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.877

PM7_LUMO_Energy_ev -4.94

PM7_COSMO_Area_square_ang 535.91

PM7_COSMO_Volue_cubic_ang 686.97

PM7_Electron_Affinity_ev 4.94

PM7_Ionization_Energy_ev 12.877

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -8.9085

PM7_Electronigativity_ev 8.9085

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 9.998912970895805

OPENEYE_Name bis[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (1~{S},4~{S})-1-phenyltetralin-1,4-dicarboxylate

SMILES c1ccc(cc1)C2(c3ccccc3C(CC2)C(=O)OC4CC5CCC(C4)[NH+]5C)C(=O)OC6CC7CCC(C6)[NH+]7C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1

InChI 1/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/fC34H44N2O4/h35-36H/q+2

InChI_3D 1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23-,24+,25-,26+,27-,28-,30-,34-/m0/s1

AuxInfo 1/1/N:33,34,1,2,3,4,5,6,7,8,9,16,17,18,19,15,20,21,22,23,24,10,26,27,28,29,30,31,11,25,12,13,14,32,35,36,37,38,39,40/E:(4,5)(8,9)(12,13)(14,15)(18,19)(20,21)(23,24)(25,26)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s16;;s18;s15;;;;;s11s13s15;s16s21;s17s22;s18s23;s19s24;s21s22;s23s24;s10s12s14s20;;;s26s27s33;s28s29s34;d13;d14;s13s30;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s36;/rC:4.7377,-4.9318,0;3.861,-4.4507,0;5.5957,-4.418,0;5.6384,1.6758,0;6.298,.9167,0;3.8421,-3.4456,0;5.5768,-3.413,0;4.6567,1.4822,0;5.976,-.0359,0;4.6999,-2.9217,0;4.3272,.5364,0;4.9878,-.2219,0;1.6175,.6195,0;6.3964,-1.4395,0;3.017,-.6051,0;-3.2953,1.6952,0;-3.668,.7672,0;11.4026,-1.92,0;11.4732,-2.9176,0;3.6776,-1.3634,0;-.3508,1.7098,0;-.8184,.9864,0;8.604,-1.0044,0;8.8276,-1.8362,0;3.3457,.3444,0;-1.6002,2.4331,0;-2.1336,1.3957,0;10.0149,-.6984,0;10.205,-1.8494,0;;7.7464,-2.5246,0;4.667,-1.172,0;-1.1924,4.4541,0;11.7827,.6846,0;-1.9728,3.8288,0;10.797,.5161,0;1.2598,1.5533,0;7.0229,-.66,0;.9876,-.1572,0;6.7582,-2.3717,0;4.7471,-5.4317,0;3.4332,-4.7094,0;6.033,-4.6605,0;5.8005,2.1488,0;6.7886,1.0134,0;3.4038,-3.2051,0;6.0058,-3.1562,0;4.3289,1.8598,0;6.304,-.4133,0;2.7024,-.9938,0;2.5798,-.3624,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;11.8932,-2.0162,0;11.6235,-1.4715,0;11.2588,-3.3693,0;11.9645,-3.0102,0;3.8567,-1.8302,0;3.2492,-1.6211,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;8.6185,-.5046,0;8.1223,-.8704,0;8.7535,-2.3307,0;9.1521,-2.2166,0;3.3369,.8444,0;-1.2032,2.7371,0;-2.1118,.8962,0;9.7301,-.2875,0;10.0313,-2.3182,0;-.2476,-.4344,0;7.8491,-3.0139,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;11.867,.1918,0;11.6984,1.1775,0;12.2756,.7689,0;-2.4162,4.06,0;10.5214,.9332,0;

Duplicates ChEBI3006_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.sdf

Formula	C₃₄H₄₄N₂O₄
MW	544.73
InChIKey	GERIGMSHTUAXSI-GCLSIUTANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	5.4911
PSA	61.48
MR	164.431
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.19275
PM7_Total_Energy_ev	-6310.38694
PM7_Electronic_Energy_ev	-69502.09758
PM7_Dipole_Debye	22.32939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.877
PM7_LUMO_Energy_ev	-4.94
PM7_COSMO_Area_square_ang	535.91
PM7_COSMO_Volue_cubic_ang	686.97
PM7_Electron_Affinity_ev	4.94
PM7_Ionization_Energy_ev	12.877
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-8.9085
PM7_Electronigativity_ev	8.9085
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	9.998912970895805
OPENEYE_Name	bis[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (1~{S},4~{S})-1-phenyltetralin-1,4-dicarboxylate
SMILES	c1ccc(cc1)C2(c3ccccc3C(CC2)C(=O)OC4CC5CCC(C4)[NH+]5C)C(=O)OC6CC7CCC(C6)[NH+]7C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1
InChI	1/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/fC34H44N2O4/h35-36H/q+2
InChI_3D	1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23-,24+,25-,26+,27-,28-,30-,34-/m0/s1
AuxInfo	1/1/N:33,34,1,2,3,4,5,6,7,8,9,16,17,18,19,15,20,21,22,23,24,10,26,27,28,29,30,31,11,25,12,13,14,32,35,36,37,38,39,40/E:(4,5)(8,9)(12,13)(14,15)(18,19)(20,21)(23,24)(25,26)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s16;;s18;s15;;;;;s11s13s15;s16s21;s17s22;s18s23;s19s24;s21s22;s23s24;s10s12s14s20;;;s26s27s33;s28s29s34;d13;d14;s13s30;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s36;/rC:4.7377,-4.9318,0;3.861,-4.4507,0;5.5957,-4.418,0;5.6384,1.6758,0;6.298,.9167,0;3.8421,-3.4456,0;5.5768,-3.413,0;4.6567,1.4822,0;5.976,-.0359,0;4.6999,-2.9217,0;4.3272,.5364,0;4.9878,-.2219,0;1.6175,.6195,0;6.3964,-1.4395,0;3.017,-.6051,0;-3.2953,1.6952,0;-3.668,.7672,0;11.4026,-1.92,0;11.4732,-2.9176,0;3.6776,-1.3634,0;-.3508,1.7098,0;-.8184,.9864,0;8.604,-1.0044,0;8.8276,-1.8362,0;3.3457,.3444,0;-1.6002,2.4331,0;-2.1336,1.3957,0;10.0149,-.6984,0;10.205,-1.8494,0;;7.7464,-2.5246,0;4.667,-1.172,0;-1.1924,4.4541,0;11.7827,.6846,0;-1.9728,3.8288,0;10.797,.5161,0;1.2598,1.5533,0;7.0229,-.66,0;.9876,-.1572,0;6.7582,-2.3717,0;4.7471,-5.4317,0;3.4332,-4.7094,0;6.033,-4.6605,0;5.8005,2.1488,0;6.7886,1.0134,0;3.4038,-3.2051,0;6.0058,-3.1562,0;4.3289,1.8598,0;6.304,-.4133,0;2.7024,-.9938,0;2.5798,-.3624,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;11.8932,-2.0162,0;11.6235,-1.4715,0;11.2588,-3.3693,0;11.9645,-3.0102,0;3.8567,-1.8302,0;3.2492,-1.6211,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;8.6185,-.5046,0;8.1223,-.8704,0;8.7535,-2.3307,0;9.1521,-2.2166,0;3.3369,.8444,0;-1.2032,2.7371,0;-2.1118,.8962,0;9.7301,-.2875,0;10.0313,-2.3182,0;-.2476,-.4344,0;7.8491,-3.0139,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;11.867,.1918,0;11.6984,1.1775,0;12.2756,.7689,0;-2.4162,4.06,0;10.5214,.9332,0;
Duplicates	ChEBI3006_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p7.sdf