CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192264_p0_t0 (105900)

Formula C₂₉H₄₀N₆O₇

MW 584.67

InChIKey KEATTYUTWJKTRT-UFPRBIJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 5.15

PSA 201.31

MR 157.775

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.84819

PM7_Total_Energy_ev -7285.08502

PM7_Electronic_Energy_ev -73165.64118

PM7_Dipole_Debye 10.40369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 593.85

PM7_COSMO_Volue_cubic_ang 737.61

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.283700161541223

OPENEYE_Name methyl (2~{S})-6-amino-2-[[(2~{R})-2-[[(1~{S})-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]carbamoylamino]hexanoyl]amino]hexanoate

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)NC(C(=O)NC(C(=O)OC)CCCCN)CCCC

Canonical_SMILES NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](NC(=O)N[C@H](C(=O)Nc1ccc(cc1)[N](=O)O)Cc1ccccc1)CCCC

InChI 1/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/f/h31-34H

InChI_3D 1S/C29H41N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H,40,41)(H2,33,34,39)/t23-,24+,25+/m1/s1

AuxInfo 1/1/N:17,18,20,21,1,2,3,22,23,4,5,24,25,6,7,8,9,26,19,10,11,12,28,29,27,14,13,15,16,30,31,32,34,33,35,38,37,39,40,36,41,42/E:(6,7)(10,11)(14,15)(16,17)(40,41)/F:m/E:m/CRV:35.5/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s17;s20;;s22;s21;s22;s23;s13s19;s14s24;s15s25;s26;s11s13;s14s29;s16s27;s16s28;s12;s35;d13;d14;d15;d16;d35;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,1.2769,0;-3.9975,3.0119,0;-5.0027,1.2769,0;-5.0027,3.0119,0;0,2.0104,0;-3.5,2.1444,0;-5.5104,2.1444,0;-2,3.0104,0;1.232,5.1444,0;3.5981,5.5104,0;-.134,4.5104,0;-1.268,9.4745,0;4.4641,4.0104,0;0,3.0104,0;-.768,8.6085,0;-.268,7.7425,0;3.732,7.7425,0;4.232,8.6085,0;.232,6.8764,0;3.232,6.8764,0;4.732,9.4745,0;-1,3.0104,0;.732,6.0104,0;2.732,6.0104,0;5.232,10.3405,0;-2.5,2.1444,0;2.232,5.1444,0;-1,4.0104,0;-.134,5.5104,0;-6.5104,2.1444,0;-7.0104,1.2783,0;-2.5,3.8764,0;.7321,4.2783,0;4.4641,6.0104,0;.7321,4.0104,0;-7.0104,3.0104,0;3.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,.8442,0;-3.7469,3.4445,0;-5.2514,.8431,0;-5.2514,3.4456,0;-1.701,9.2245,0;-.8349,9.7245,0;-1.518,9.9075,0;4.2141,3.5774,0;4.7141,4.4434,0;4.8971,3.7604,0;0,3.5104,0;.5,3.0104,0;-1.201,8.3585,0;-.3349,8.8585,0;.1651,7.9925,0;-.701,7.4925,0;3.299,7.9925,0;4.1651,7.4925,0;4.6651,8.3585,0;3.799,8.8585,0;.6651,7.1264,0;-.201,6.6264,0;2.799,7.1264,0;3.6651,6.6264,0;5.1651,9.2245,0;4.299,9.7245,0;-1,2.5104,0;1.1651,6.2604,0;2.299,6.2604,0;5.732,10.3405,0;4.982,10.7735,0;-2.25,1.7114,0;2.482,4.7114,0;-1.433,4.2604,0;-.567,5.7604,0;

Duplicates ChEBI192264_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.sdf

Formula	C₂₉H₄₀N₆O₇
MW	584.67
InChIKey	KEATTYUTWJKTRT-UFPRBIJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	5.15
PSA	201.31
MR	157.775
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.84819
PM7_Total_Energy_ev	-7285.08502
PM7_Electronic_Energy_ev	-73165.64118
PM7_Dipole_Debye	10.40369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	593.85
PM7_COSMO_Volue_cubic_ang	737.61
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.283700161541223
OPENEYE_Name	methyl (2~{S})-6-amino-2-[[(2~{R})-2-[[(1~{S})-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]carbamoylamino]hexanoyl]amino]hexanoate
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)NC(C(=O)NC(C(=O)OC)CCCCN)CCCC
Canonical_SMILES	NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](NC(=O)N[C@H](C(=O)Nc1ccc(cc1)[N](=O)O)Cc1ccccc1)CCCC
InChI	1/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/f/h31-34H
InChI_3D	1S/C29H41N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H,40,41)(H2,33,34,39)/t23-,24+,25+/m1/s1
AuxInfo	1/1/N:17,18,20,21,1,2,3,22,23,4,5,24,25,6,7,8,9,26,19,10,11,12,28,29,27,14,13,15,16,30,31,32,34,33,35,38,37,39,40,36,41,42/E:(6,7)(10,11)(14,15)(16,17)(40,41)/F:m/E:m/CRV:35.5/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s17;s20;;s22;s21;s22;s23;s13s19;s14s24;s15s25;s26;s11s13;s14s29;s16s27;s16s28;s12;s35;d13;d14;d15;d16;d35;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,1.2769,0;-3.9975,3.0119,0;-5.0027,1.2769,0;-5.0027,3.0119,0;0,2.0104,0;-3.5,2.1444,0;-5.5104,2.1444,0;-2,3.0104,0;1.232,5.1444,0;3.5981,5.5104,0;-.134,4.5104,0;-1.268,9.4745,0;4.4641,4.0104,0;0,3.0104,0;-.768,8.6085,0;-.268,7.7425,0;3.732,7.7425,0;4.232,8.6085,0;.232,6.8764,0;3.232,6.8764,0;4.732,9.4745,0;-1,3.0104,0;.732,6.0104,0;2.732,6.0104,0;5.232,10.3405,0;-2.5,2.1444,0;2.232,5.1444,0;-1,4.0104,0;-.134,5.5104,0;-6.5104,2.1444,0;-7.0104,1.2783,0;-2.5,3.8764,0;.7321,4.2783,0;4.4641,6.0104,0;.7321,4.0104,0;-7.0104,3.0104,0;3.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,.8442,0;-3.7469,3.4445,0;-5.2514,.8431,0;-5.2514,3.4456,0;-1.701,9.2245,0;-.8349,9.7245,0;-1.518,9.9075,0;4.2141,3.5774,0;4.7141,4.4434,0;4.8971,3.7604,0;0,3.5104,0;.5,3.0104,0;-1.201,8.3585,0;-.3349,8.8585,0;.1651,7.9925,0;-.701,7.4925,0;3.299,7.9925,0;4.1651,7.4925,0;4.6651,8.3585,0;3.799,8.8585,0;.6651,7.1264,0;-.201,6.6264,0;2.799,7.1264,0;3.6651,6.6264,0;5.1651,9.2245,0;4.299,9.7245,0;-1,2.5104,0;1.1651,6.2604,0;2.299,6.2604,0;5.732,10.3405,0;4.982,10.7735,0;-2.25,1.7114,0;2.482,4.7114,0;-1.433,4.2604,0;-.567,5.7604,0;
Duplicates	ChEBI192264_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t0.sdf