CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3006_p0 (970)

Formula C₃₄H₄₂N₂O₄

MW 542.72

InChIKey GERIGMSHTUAXSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 5.0627

PSA 59.08

MR 162.506

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.15567

PM7_Total_Energy_ev -6296.91998

PM7_Electronic_Energy_ev -69537.33773

PM7_Dipole_Debye 3.15735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 522.77

PM7_COSMO_Volue_cubic_ang 673.9

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 2.0859219905850708

OPENEYE_Name bis[(1~{S},5~{R})-8-methyl-8-azabicyclo[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)N5C)C(=O)OC6CC7CCC(C6)N7C

Canonical_SMILES CN1[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)N2C)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

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/t23-,24+,25-,26+,27-,28-,30-,34-/m0/s1

AuxInfo 1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.3139,-2.4935,0;11.6825,-1.5639,0;3.6776,-1.3634,0;-.3508,1.7098,0;-.8184,.9864,0;8.3695,-2.5211,0;8.8339,-1.7956,0;3.3457,.3444,0;-1.6002,2.4331,0;-2.1336,1.3957,0;9.622,-3.2389,0;10.1509,-2.1991,0;;8.0111,-.8129,0;4.667,-1.172,0;-2.0701,4.8241,0;10.1024,-5.6278,0;-1.9728,3.8288,0;10.0008,-4.6329,0;1.2598,1.5533,0;6.7582,-2.3717,0;.9876,-.1572,0;7.0229,-.66,0;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;11.8107,-2.5501,0;11.389,-2.9879,0;11.6146,-1.0685,0;12.1789,-1.6241,0;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;8.2323,-3.0019,0;7.8698,-2.5033,0;8.9126,-1.3019,0;9.2581,-1.531,0;3.3369,.8444,0;-1.2032,2.7371,0;-2.1118,.8962,0;9.2264,-3.5446,0;10.1269,-1.6997,0;-.2476,-.4344,0;8.2568,-.3774,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;10.5999,-5.5769,0;10.1533,-6.1252,0;9.605,-5.6786,0;

Duplicates ChEBI3006_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.sdf

Formula	C₃₄H₄₂N₂O₄
MW	542.72
InChIKey	GERIGMSHTUAXSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	5.0627
PSA	59.08
MR	162.506
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.15567
PM7_Total_Energy_ev	-6296.91998
PM7_Electronic_Energy_ev	-69537.33773
PM7_Dipole_Debye	3.15735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	522.77
PM7_COSMO_Volue_cubic_ang	673.9
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	2.0859219905850708
OPENEYE_Name	bis[(1~{S},5~{R})-8-methyl-8-azabicyclo[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)N5C)C(=O)OC6CC7CCC(C6)N7C
Canonical_SMILES	CN1[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)N2C)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
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/t23-,24+,25-,26+,27-,28-,30-,34-/m0/s1
AuxInfo	1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.3139,-2.4935,0;11.6825,-1.5639,0;3.6776,-1.3634,0;-.3508,1.7098,0;-.8184,.9864,0;8.3695,-2.5211,0;8.8339,-1.7956,0;3.3457,.3444,0;-1.6002,2.4331,0;-2.1336,1.3957,0;9.622,-3.2389,0;10.1509,-2.1991,0;;8.0111,-.8129,0;4.667,-1.172,0;-2.0701,4.8241,0;10.1024,-5.6278,0;-1.9728,3.8288,0;10.0008,-4.6329,0;1.2598,1.5533,0;6.7582,-2.3717,0;.9876,-.1572,0;7.0229,-.66,0;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;11.8107,-2.5501,0;11.389,-2.9879,0;11.6146,-1.0685,0;12.1789,-1.6241,0;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;8.2323,-3.0019,0;7.8698,-2.5033,0;8.9126,-1.3019,0;9.2581,-1.531,0;3.3369,.8444,0;-1.2032,2.7371,0;-2.1118,.8962,0;9.2264,-3.5446,0;10.1269,-1.6997,0;-.2476,-.4344,0;8.2568,-.3774,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;10.5999,-5.5769,0;10.1533,-6.1252,0;9.605,-5.6786,0;
Duplicates	ChEBI3006_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3006_p0.sdf