CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31771_m2_s0_p0_t1 (9766)

Formula C₃₆H₄₂N₃O₆

MW 612.74

InChIKey ZDXUKAKRHYTAKV-XAGITNGANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 5.9133

PSA 114.89

MR 181.339

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.47325

PM7_Total_Energy_ev -7310.04583

PM7_Electronic_Energy_ev -83563.58468

PM7_Dipole_Debye 14.50463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.088

PM7_LUMO_Energy_ev -3.283

PM7_COSMO_Area_square_ang 574.95

PM7_COSMO_Volue_cubic_ang 776.09

PM7_Electron_Affinity_ev 3.283

PM7_Ionization_Energy_ev 11.088

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -7.1855

PM7_Electronigativity_ev 7.1855

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 6.6151710762331835

OPENEYE_Name (~{R})-3,3-diphenylpropyl-[2-[(4~{S})-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methyl-propyl]-methyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC[NH+](C)CC(C)(C)OC(=O)C3=C(NC(=C(C3c4cccc(c4)N(=O)=O)C(=O)OC)C)C

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C[N@@H+](CCC(c1ccccc1)c1ccccc1)C)(C)C)C

InChI 1/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3/p+1/fC36H42N3O6/h38H/q+1

InChI_3D 1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3/p+1/t33-/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,1,2,3,4,5,6,7,9,10,11,12,8,13,32,33,14,34,21,22,16,17,15,18,35,19,20,25,23,24,36,37,39,38,40,41,42,43,44,45/E:(3,4)(7,8)(9,10,11,12)(14,15,16,17)(26,27)(42,43)/F:m/E:m/CRV:39.5/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;s15s19s20;s21;s22;;;;;;s32;;s16s17s32;s28s29s34;s21s22;s18;s30s33s34;d23;d24;d38;d38;s23s31;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s39;/rC:9.874,2.0594,0;3.3662,5.8292,0;9.0086,1.5581,0;9.8783,3.0594,0;4.2316,6.3305,0;3.3619,4.8292,0;2.2727,-1.3593,0;1.6273,-.5954,0;8.1388,2.062,0;9.0085,3.5632,0;5.1014,5.8266,0;4.2317,4.3253,0;1.9294,-2.304,0;.2987,-1.7114,0;.642,-.7667,0;8.1344,3.0671,0;5.1058,4.8215,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.251,1.8496,0;-2.5966,-1.505,0;6.1188,3.079,0;5.6176,2.2137,0;4.6151,.4831,0;6.6201,3.9443,0;4.1138,-.3822,0;0,2.0104,0;.5991,-3.4247,0;5.1163,1.3484,0;-2.5995,.495,0;2.3803,-1.3797,0;1.2422,-4.1905,0;-.3857,-3.5989,0;-1.7313,-1.0038,0;3.2485,.119,0;10.3066,1.8087,0;2.9336,6.0798,0;9.0086,1.0581,0;10.3121,3.3081,0;4.2316,6.8305,0;2.9281,4.5804,0;2.7649,-1.2715,0;1.7981,-.1255,0;7.7062,1.8113,0;9.0107,4.0632,0;5.534,6.0773,0;4.2295,3.8253,0;2.2521,-2.6859,0;-.1939,-1.797,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;4.5017,2.2823,0;4.0004,1.417,0;3.8184,2.1003,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.6862,3.3296,0;6.5515,2.8284,0;6.0502,1.9631,0;5.1849,2.4643,0;5.0477,.2325,0;4.1824,.7337,0;6.8707,4.3769,0;0,2.5104,0;5.549,1.0978,0;

Duplicates ChEBI31771_m2_s0_p0_t1;ChEBI31771_m2_s0_p7_t0;ChEBI31771_m2_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.sdf

Formula	C₃₆H₄₂N₃O₆
MW	612.74
InChIKey	ZDXUKAKRHYTAKV-XAGITNGANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	5.9133
PSA	114.89
MR	181.339
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.47325
PM7_Total_Energy_ev	-7310.04583
PM7_Electronic_Energy_ev	-83563.58468
PM7_Dipole_Debye	14.50463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.088
PM7_LUMO_Energy_ev	-3.283
PM7_COSMO_Area_square_ang	574.95
PM7_COSMO_Volue_cubic_ang	776.09
PM7_Electron_Affinity_ev	3.283
PM7_Ionization_Energy_ev	11.088
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-7.1855
PM7_Electronigativity_ev	7.1855
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	6.6151710762331835
OPENEYE_Name	(~{R})-3,3-diphenylpropyl-[2-[(4~{S})-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methyl-propyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC[NH+](C)CC(C)(C)OC(=O)C3=C(NC(=C(C3c4cccc(c4)N(=O)=O)C(=O)OC)C)C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C[N@@H+](CCC(c1ccccc1)c1ccccc1)C)(C)C)C
InChI	1/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3/p+1/fC36H42N3O6/h38H/q+1
InChI_3D	1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3/p+1/t33-/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,1,2,3,4,5,6,7,9,10,11,12,8,13,32,33,14,34,21,22,16,17,15,18,35,19,20,25,23,24,36,37,39,38,40,41,42,43,44,45/E:(3,4)(7,8)(9,10,11,12)(14,15,16,17)(26,27)(42,43)/F:m/E:m/CRV:39.5/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;s15s19s20;s21;s22;;;;;;s32;;s16s17s32;s28s29s34;s21s22;s18;s30s33s34;d23;d24;d38;d38;s23s31;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s39;/rC:9.874,2.0594,0;3.3662,5.8292,0;9.0086,1.5581,0;9.8783,3.0594,0;4.2316,6.3305,0;3.3619,4.8292,0;2.2727,-1.3593,0;1.6273,-.5954,0;8.1388,2.062,0;9.0085,3.5632,0;5.1014,5.8266,0;4.2317,4.3253,0;1.9294,-2.304,0;.2987,-1.7114,0;.642,-.7667,0;8.1344,3.0671,0;5.1058,4.8215,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.251,1.8496,0;-2.5966,-1.505,0;6.1188,3.079,0;5.6176,2.2137,0;4.6151,.4831,0;6.6201,3.9443,0;4.1138,-.3822,0;0,2.0104,0;.5991,-3.4247,0;5.1163,1.3484,0;-2.5995,.495,0;2.3803,-1.3797,0;1.2422,-4.1905,0;-.3857,-3.5989,0;-1.7313,-1.0038,0;3.2485,.119,0;10.3066,1.8087,0;2.9336,6.0798,0;9.0086,1.0581,0;10.3121,3.3081,0;4.2316,6.8305,0;2.9281,4.5804,0;2.7649,-1.2715,0;1.7981,-.1255,0;7.7062,1.8113,0;9.0107,4.0632,0;5.534,6.0773,0;4.2295,3.8253,0;2.2521,-2.6859,0;-.1939,-1.797,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;4.5017,2.2823,0;4.0004,1.417,0;3.8184,2.1003,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.6862,3.3296,0;6.5515,2.8284,0;6.0502,1.9631,0;5.1849,2.4643,0;5.0477,.2325,0;4.1824,.7337,0;6.8707,4.3769,0;0,2.5104,0;5.549,1.0978,0;
Duplicates	ChEBI31771_m2_s0_p0_t1;ChEBI31771_m2_s0_p7_t0;ChEBI31771_m2_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t1.sdf