CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181410_t0 (96965)

Formula C₃₅H₃₈N₄O₅

MW 594.71

InChIKey IMANHZUZLYLBSC-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 4.5593

PSA 140.07

MR 175.788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.35299

PM7_Total_Energy_ev -7031.64789

PM7_Electronic_Energy_ev -79143.43423

PM7_Dipole_Debye 4.66851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.573

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 548.45

PM7_COSMO_Volue_cubic_ang 728.14

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 7.573

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 2.9914413396904798

OPENEYE_Name 3-[(1~{Z},3~{R},9~{Z},13~{Z},19~{Z},21~{S},22~{S})-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

SMILES c12c(c3[nH]c1C(=C4C(C(C(=Cc5c(c(c([nH]5)C=c6c(c(c(=C3)[nH]6)CC)C)C=C)C)N4)C)CCC(=O)O)C(C2=O)C(=O)OC)C

Canonical_SMILES COC(=O)[C@H]1C(=O)c2c3/C/1=C/1N/C(=Cc4[nH]c(c(c4C)C=C)/C=c/4[nH]/c(=Cc(c2C)[nH]3)/c(CC)c4C)/[C@H]([C@@H]1CCC(=O)O)C

InChI 1/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-39H,1,9-11H2,2-7H3,(H,40,41)/f/h40H

InChI_3D 1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-39H,1,9-11H2,2-7H3,(H,40,41)/b23-13-,24-12-,27-14-,32-30-/t17-,21-,31+/m0/s1

AuxInfo 1/1/N:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,42,43,40,41,44/E:(40,41)/F:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,43,42,40,41,44/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s6;s7;s8;s1;s5;;d14;w9s14;w10s15;w11;w13;;s2d20;;;s12s13s22;s18;s19s25;s3;s4;s14;s25;;;s15s31;s23;s26s34;s5s7;s6s8;s16s17;s18s19;d12;d22;d23;s23;s22s32;s9;s10;s11;s20;s20;s21;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s43;/rC:;3.9641,-4.5388,0;-.309,-.9511,0;3.0981,-4.0388,0;4.8708,-9.0505,0;4.8301,-4.0388,0;.5,-1.5388,0;2.2321,-4.5388,0;4.8301,-3.0388,0;.5,-2.5388,0;2.2321,-5.5388,0;3.2617,-9.2196,0;4.4641,-8.1369,0;3.0981,-3.0388,0;2.2321,-2.5388,0;3.9641,-2.5388,0;1.366,-3.0388,0;3.0981,-6.0388,0;4.9641,-7.2709,0;3.0981,-6.7888,0;3.9641,-6.2888,0;1.7292,-8.0585,0;7.7117,-4.5299,0;3.4696,-8.2414,0;3.9641,-5.5388,0;4.4641,-6.4049,0;-1.2601,-1.2601,0;3.0981,-2.2888,0;3.0981,-4.7888,0;4.8301,-5.0388,0;2.2321,.2112,0;.1469,-8.763,0;2.2321,-.7888,0;6.8457,-5.0299,0;5.9796,-5.5299,0;5.7369,-9.5505,0;1.366,-4.0388,0;3.9641,-1.5388,0;5.9641,-7.2709,0;2.3481,-9.6263,0;1.3224,-7.145,0;8.5777,-5.0299,0;7.7117,-3.5299,0;1.1414,-8.8675,0;5.2631,-2.7888,0;.067,-2.7888,0;1.799,-5.7888,0;2.6651,-6.5388,0;3.0981,-7.2888,0;4.3971,-6.5388,0;3.4696,-7.7414,0;3.7141,-5.1058,0;4.0311,-6.6549,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.5981,-2.2888,0;3.5981,-2.2888,0;3.0981,-1.7888,0;2.5981,-4.7888,0;3.5981,-4.7888,0;3.0981,-5.2888,0;4.5801,-4.6058,0;5.0801,-5.4719,0;5.2631,-4.7888,0;1.7321,.2112,0;2.2321,.7112,0;2.7321,.2112,0;.1991,-8.2657,0;-.3504,-8.7107,0;.0946,-9.2603,0;1.7321,-.7888,0;2.7321,-.7888,0;7.0957,-5.4629,0;6.5957,-4.5969,0;5.7296,-5.0969,0;6.2296,-5.9629,0;6.1936,-9.3471,0;.933,-4.2888,0;4.3971,-1.2888,0;6.2141,-6.8379,0;8.1447,-3.2799,0;

Duplicates ChEBI181410_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.sdf

Formula	C₃₅H₃₈N₄O₅
MW	594.71
InChIKey	IMANHZUZLYLBSC-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	4.5593
PSA	140.07
MR	175.788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.35299
PM7_Total_Energy_ev	-7031.64789
PM7_Electronic_Energy_ev	-79143.43423
PM7_Dipole_Debye	4.66851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.573
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	548.45
PM7_COSMO_Volue_cubic_ang	728.14
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	7.573
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	2.9914413396904798
OPENEYE_Name	3-[(1~{Z},3~{R},9~{Z},13~{Z},19~{Z},21~{S},22~{S})-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
SMILES	c12c(c3[nH]c1C(=C4C(C(C(=Cc5c(c(c([nH]5)C=c6c(c(c(=C3)[nH]6)CC)C)C=C)C)N4)C)CCC(=O)O)C(C2=O)C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H]1C(=O)c2c3/C/1=C/1N/C(=Cc4[nH]c(c(c4C)C=C)/C=c/4[nH]/c(=Cc(c2C)[nH]3)/c(CC)c4C)/[C@H]([C@@H]1CCC(=O)O)C
InChI	1/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-39H,1,9-11H2,2-7H3,(H,40,41)/f/h40H
InChI_3D	1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-39H,1,9-11H2,2-7H3,(H,40,41)/b23-13-,24-12-,27-14-,32-30-/t17-,21-,31+/m0/s1
AuxInfo	1/1/N:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,42,43,40,41,44/E:(40,41)/F:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,43,42,40,41,44/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s6;s7;s8;s1;s5;;d14;w9s14;w10s15;w11;w13;;s2d20;;;s12s13s22;s18;s19s25;s3;s4;s14;s25;;;s15s31;s23;s26s34;s5s7;s6s8;s16s17;s18s19;d12;d22;d23;s23;s22s32;s9;s10;s11;s20;s20;s21;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s43;/rC:;3.9641,-4.5388,0;-.309,-.9511,0;3.0981,-4.0388,0;4.8708,-9.0505,0;4.8301,-4.0388,0;.5,-1.5388,0;2.2321,-4.5388,0;4.8301,-3.0388,0;.5,-2.5388,0;2.2321,-5.5388,0;3.2617,-9.2196,0;4.4641,-8.1369,0;3.0981,-3.0388,0;2.2321,-2.5388,0;3.9641,-2.5388,0;1.366,-3.0388,0;3.0981,-6.0388,0;4.9641,-7.2709,0;3.0981,-6.7888,0;3.9641,-6.2888,0;1.7292,-8.0585,0;7.7117,-4.5299,0;3.4696,-8.2414,0;3.9641,-5.5388,0;4.4641,-6.4049,0;-1.2601,-1.2601,0;3.0981,-2.2888,0;3.0981,-4.7888,0;4.8301,-5.0388,0;2.2321,.2112,0;.1469,-8.763,0;2.2321,-.7888,0;6.8457,-5.0299,0;5.9796,-5.5299,0;5.7369,-9.5505,0;1.366,-4.0388,0;3.9641,-1.5388,0;5.9641,-7.2709,0;2.3481,-9.6263,0;1.3224,-7.145,0;8.5777,-5.0299,0;7.7117,-3.5299,0;1.1414,-8.8675,0;5.2631,-2.7888,0;.067,-2.7888,0;1.799,-5.7888,0;2.6651,-6.5388,0;3.0981,-7.2888,0;4.3971,-6.5388,0;3.4696,-7.7414,0;3.7141,-5.1058,0;4.0311,-6.6549,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.5981,-2.2888,0;3.5981,-2.2888,0;3.0981,-1.7888,0;2.5981,-4.7888,0;3.5981,-4.7888,0;3.0981,-5.2888,0;4.5801,-4.6058,0;5.0801,-5.4719,0;5.2631,-4.7888,0;1.7321,.2112,0;2.2321,.7112,0;2.7321,.2112,0;.1991,-8.2657,0;-.3504,-8.7107,0;.0946,-9.2603,0;1.7321,-.7888,0;2.7321,-.7888,0;7.0957,-5.4629,0;6.5957,-4.5969,0;5.7296,-5.0969,0;6.2296,-5.9629,0;6.1936,-9.3471,0;.933,-4.2888,0;4.3971,-1.2888,0;6.2141,-6.8379,0;8.1447,-3.2799,0;
Duplicates	ChEBI181410_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t0.sdf