CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192264_p0_t1 (105901)

Formula C₂₉H₄₁N₆O₇

MW 585.68

InChIKey KEATTYUTWJKTRT-BSTCWTEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.44

logP 3.8415

PSA 199.09

MR 160.613

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.7968

PM7_Total_Energy_ev -7291.76225

PM7_Electronic_Energy_ev -73010.28617

PM7_Dipole_Debye 45.76403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 584.49

PM7_COSMO_Volue_cubic_ang 734.08

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 7.876966821097648

OPENEYE_Name [(5~{S})-5-[[(2~{R})-2-[[(1~{S})-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]carbamoylamino]hexanoyl]amino]-6-methoxy-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)N(=O)=O)NC(=O)NC(C(=O)NC(C(=O)OC)CCCC[NH3+])CCCC

Canonical_SMILES CCCC[C@H](C(=O)N[C@H](C(=O)OC)CCCC[NH3+])NC(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccccc1

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)/p+1/fC29H41N6O7/h30-34H/q+1

InChI_3D 1S/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)/p+1/t23-,24+,25+/m1/s1

AuxInfo 1/1/N:17,18,20,21,1,2,3,22,23,4,5,24,25,6,7,8,9,26,19,10,11,12,28,29,27,14,13,15,16,35,30,31,33,32,34,37,36,38,39,40,41,42/E:(6,7)(10,11)(14,15)(16,17)(40,41)/F:m/E:m/CRV:35.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s17;s20;;s22;s21;s22;s23;s13s19;s14s24;s15s25;s11s13;s14s29;s16s27;s16s28;s12;s26;d13;d14;d15;d16;d34;d34;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;s31;s32;s33;s35;s35;s35;/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;.232,6.8764,0;1.0981,9.1085,0;-.134,4.5104,0;2.732,2.5463,0;2.8301,9.1085,0;0,3.0104,0;2.232,3.4123,0;1.732,4.2783,0;-.768,10.3405,0;-1.268,11.2066,0;1.232,5.1444,0;-.268,9.4745,0;-1.768,12.0726,0;-1,3.0104,0;.732,6.0104,0;.232,8.6085,0;-2.5,2.1444,0;.732,7.7425,0;-1,4.0104,0;-.134,5.5104,0;-6.5104,2.1444,0;-2.268,12.9386,0;-2.5,3.8764,0;-.7679,6.8764,0;1.0981,10.1085,0;.7321,4.0104,0;-7.0104,1.2783,0;-7.0104,3.0104,0;1.9641,8.6085,0;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;2.299,2.2963,0;3.1651,2.7963,0;2.982,2.1133,0;3.0801,8.6755,0;2.5801,9.5415,0;3.2631,9.3585,0;0,3.5104,0;.5,3.0104,0;1.799,3.1623,0;2.6651,3.6623,0;2.1651,4.5283,0;1.299,4.0283,0;-1.201,10.0905,0;-.3349,10.5905,0;-.8349,11.4566,0;-1.701,10.9566,0;1.6651,5.3944,0;.799,4.8944,0;.1651,9.7245,0;-.701,9.2245,0;-1.3349,12.3226,0;-2.201,11.8226,0;-1,2.5104,0;1.1651,6.2604,0;-.201,8.3585,0;-2.25,1.7114,0;1.232,7.7425,0;-1.433,4.2604,0;-.567,5.7604,0;-1.8349,13.1886,0;-2.701,12.6886,0;-2.518,13.3716,0;

Duplicates ChEBI192264_p0_t1;ChEBI192264_p7_t0;ChEBI192264_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.sdf

Formula	C₂₉H₄₁N₆O₇
MW	585.68
InChIKey	KEATTYUTWJKTRT-BSTCWTEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.44
logP	3.8415
PSA	199.09
MR	160.613
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.7968
PM7_Total_Energy_ev	-7291.76225
PM7_Electronic_Energy_ev	-73010.28617
PM7_Dipole_Debye	45.76403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	584.49
PM7_COSMO_Volue_cubic_ang	734.08
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	7.876966821097648
OPENEYE_Name	[(5~{S})-5-[[(2~{R})-2-[[(1~{S})-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]carbamoylamino]hexanoyl]amino]-6-methoxy-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)N(=O)=O)NC(=O)NC(C(=O)NC(C(=O)OC)CCCC[NH3+])CCCC
Canonical_SMILES	CCCC[C@H](C(=O)N[C@H](C(=O)OC)CCCC[NH3+])NC(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccccc1
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)/p+1/fC29H41N6O7/h30-34H/q+1
InChI_3D	1S/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)/p+1/t23-,24+,25+/m1/s1
AuxInfo	1/1/N:17,18,20,21,1,2,3,22,23,4,5,24,25,6,7,8,9,26,19,10,11,12,28,29,27,14,13,15,16,35,30,31,33,32,34,37,36,38,39,40,41,42/E:(6,7)(10,11)(14,15)(16,17)(40,41)/F:m/E:m/CRV:35.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s17;s20;;s22;s21;s22;s23;s13s19;s14s24;s15s25;s11s13;s14s29;s16s27;s16s28;s12;s26;d13;d14;d15;d16;d34;d34;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;s31;s32;s33;s35;s35;s35;/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;.232,6.8764,0;1.0981,9.1085,0;-.134,4.5104,0;2.732,2.5463,0;2.8301,9.1085,0;0,3.0104,0;2.232,3.4123,0;1.732,4.2783,0;-.768,10.3405,0;-1.268,11.2066,0;1.232,5.1444,0;-.268,9.4745,0;-1.768,12.0726,0;-1,3.0104,0;.732,6.0104,0;.232,8.6085,0;-2.5,2.1444,0;.732,7.7425,0;-1,4.0104,0;-.134,5.5104,0;-6.5104,2.1444,0;-2.268,12.9386,0;-2.5,3.8764,0;-.7679,6.8764,0;1.0981,10.1085,0;.7321,4.0104,0;-7.0104,1.2783,0;-7.0104,3.0104,0;1.9641,8.6085,0;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;2.299,2.2963,0;3.1651,2.7963,0;2.982,2.1133,0;3.0801,8.6755,0;2.5801,9.5415,0;3.2631,9.3585,0;0,3.5104,0;.5,3.0104,0;1.799,3.1623,0;2.6651,3.6623,0;2.1651,4.5283,0;1.299,4.0283,0;-1.201,10.0905,0;-.3349,10.5905,0;-.8349,11.4566,0;-1.701,10.9566,0;1.6651,5.3944,0;.799,4.8944,0;.1651,9.7245,0;-.701,9.2245,0;-1.3349,12.3226,0;-2.201,11.8226,0;-1,2.5104,0;1.1651,6.2604,0;-.201,8.3585,0;-2.25,1.7114,0;1.232,7.7425,0;-1.433,4.2604,0;-.567,5.7604,0;-1.8349,13.1886,0;-2.701,12.6886,0;-2.518,13.3716,0;
Duplicates	ChEBI192264_p0_t1;ChEBI192264_p7_t0;ChEBI192264_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192264_p0_t1.sdf