CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199638 (2542621)

Formula C₃₄H₅₁N₃O₄

MW 565.79

InChIKey XITSATDPGRQAHL-ACIDLTHQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.0282

PSA 84.52

MR 166.003

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.74195

PM7_Total_Energy_ev -6605.13342

PM7_Electronic_Energy_ev -72607.18573

PM7_Dipole_Debye 3.94118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 570.26

PM7_COSMO_Volue_cubic_ang 720.38

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.243638900862069

OPENEYE_Name ethyl (1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-2,9,9,18-tetramethyl-17-[(1~{R})-1-methyl-4-morpholino-4-oxo-butyl]-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-triene-5-carboxylate

SMILES c12c(n[nH]c1C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)(C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1n[nH]c2c1C[C@]1(C)[C@H]3CC[C@]4([C@H]([C@@H]3CC=C1C2(C)C)CC[C@@H]4[C@@H](CCC(=O)N1CCOCC1)C)C

InChI 1/C34H51N3O4/c1-7-41-31(39)29-23-20-34(6)26-14-15-33(5)24(21(2)8-13-28(38)37-16-18-40-19-17-37)10-11-25(33)22(26)9-12-27(34)32(3,4)30(23)36-35-29/h12,21-22,24-26H,7-11,13-20H2,1-6H3,(H,35,36)/f/h36H

InChI_3D 1S/C34H51N3O4/c1-7-41-31(39)29-23-20-34(6)26-14-15-33(5)24(21(2)8-13-28(38)37-16-18-40-19-17-37)10-11-25(33)22(26)9-12-27(34)32(3,4)30(23)36-35-29/h12,21-22,24-26H,7-11,13-20H2,1-6H3,(H,35,36)/t21-,22+,24-,25+,26+,33-,34-/m1/s1

AuxInfo 1/1/N:29,30,25,26,28,27,33,32,9,12,10,4,31,11,13,14,15,16,17,8,34,18,1,21,20,19,5,7,2,3,6,22,24,23,35,36,37,39,38,40,41/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s2;;s1;s4;;;s10;s11;;;s14;s15;s9;s11s18;s10s18;s12;s3s5;s5s8s19;s13s20s21;s22;s22;s23;s24;;;s7;s31;s29;s21s30s32;d2;s3s35;s7s14s15;d6;d7;s16s17;s6s33;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;/rC:-6.0928,-1.5052,0;-7.84,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-8.5471,-.7981,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-5.257,3.0263,0;-5.5621,4.7343,0;-6.2466,2.8496,0;-6.5517,4.5575,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-10.9272,.3573,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-10.2201,-.3498,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-8.2883,.1678,0;-3.5955,5.0841,0;-6.8989,3.6143,0;-9.513,-1.0569,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-4.7643,2.9415,0;-5.2554,2.5263,0;-5.7337,5.2039,0;-5.1292,4.9844,0;-6.0736,2.3805,0;-6.678,2.5969,0;-7.0439,4.6452,0;-6.5518,5.0575,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-11.2808,.0037,0;-10.5737,.7109,0;-11.2808,.7109,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-9.8666,.0037,0;-10.5737,-.7034,0;-2.3843,1.5275,0;-6.9629,-3.5247,0;

Duplicates CHEMBL5199638

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.sdf

Formula	C₃₄H₅₁N₃O₄
MW	565.79
InChIKey	XITSATDPGRQAHL-ACIDLTHQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.0282
PSA	84.52
MR	166.003
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.74195
PM7_Total_Energy_ev	-6605.13342
PM7_Electronic_Energy_ev	-72607.18573
PM7_Dipole_Debye	3.94118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	570.26
PM7_COSMO_Volue_cubic_ang	720.38
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.243638900862069
OPENEYE_Name	ethyl (1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-2,9,9,18-tetramethyl-17-[(1~{R})-1-methyl-4-morpholino-4-oxo-butyl]-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-triene-5-carboxylate
SMILES	c12c(n[nH]c1C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)(C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1n[nH]c2c1C[C@]1(C)[C@H]3CC[C@]4([C@H]([C@@H]3CC=C1C2(C)C)CC[C@@H]4[C@@H](CCC(=O)N1CCOCC1)C)C
InChI	1/C34H51N3O4/c1-7-41-31(39)29-23-20-34(6)26-14-15-33(5)24(21(2)8-13-28(38)37-16-18-40-19-17-37)10-11-25(33)22(26)9-12-27(34)32(3,4)30(23)36-35-29/h12,21-22,24-26H,7-11,13-20H2,1-6H3,(H,35,36)/f/h36H
InChI_3D	1S/C34H51N3O4/c1-7-41-31(39)29-23-20-34(6)26-14-15-33(5)24(21(2)8-13-28(38)37-16-18-40-19-17-37)10-11-25(33)22(26)9-12-27(34)32(3,4)30(23)36-35-29/h12,21-22,24-26H,7-11,13-20H2,1-6H3,(H,35,36)/t21-,22+,24-,25+,26+,33-,34-/m1/s1
AuxInfo	1/1/N:29,30,25,26,28,27,33,32,9,12,10,4,31,11,13,14,15,16,17,8,34,18,1,21,20,19,5,7,2,3,6,22,24,23,35,36,37,39,38,40,41/E:(3,4)(16,17)(18,19)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s2;;s1;s4;;;s10;s11;;;s14;s15;s9;s11s18;s10s18;s12;s3s5;s5s8s19;s13s20s21;s22;s22;s23;s24;;;s7;s31;s29;s21s30s32;d2;s3s35;s7s14s15;d6;d7;s16s17;s6s33;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;/rC:-6.0928,-1.5052,0;-7.84,-1.5052,0;-6.0928,-2.5163,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-8.5471,-.7981,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-5.257,3.0263,0;-5.5621,4.7343,0;-6.2466,2.8496,0;-6.5517,4.5575,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-10.9272,.3573,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-10.2201,-.3498,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-8.2883,.1678,0;-3.5955,5.0841,0;-6.8989,3.6143,0;-9.513,-1.0569,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-4.7643,2.9415,0;-5.2554,2.5263,0;-5.7337,5.2039,0;-5.1292,4.9844,0;-6.0736,2.3805,0;-6.678,2.5969,0;-7.0439,4.6452,0;-6.5518,5.0575,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-11.2808,.0037,0;-10.5737,.7109,0;-11.2808,.7109,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-9.8666,.0037,0;-10.5737,-.7034,0;-2.3843,1.5275,0;-6.9629,-3.5247,0;
Duplicates	CHEMBL5199638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199638.sdf