CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181808_s0_p7 (97214)

Formula C₂₇H₄₅N₁₀O₆

MW 605.72

InChIKey SDNYTAYICBFYFH-QFHUUWIANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.19

logP 3.075

PSA 305.48

MR 161.841

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.03488

PM7_Total_Energy_ev -7553.47477

PM7_Electronic_Energy_ev -89805.31912

PM7_Dipole_Debye 3.38392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.623

PM7_LUMO_Energy_ev -2.549

PM7_COSMO_Area_square_ang 495.07

PM7_COSMO_Volue_cubic_ang 731.84

PM7_Electron_Affinity_ev 2.549

PM7_Ionization_Energy_ev 11.623

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -7.086

PM7_Electronigativity_ev 7.086

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 5.533545955477187

OPENEYE_Name (2~{S})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-[[(1~{S})-1-[[(1~{S})-4-(diaminomethyleneammonio)-1-formyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoylamino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCC[NH+]=C(N)N)C(C)C)CCC[NH+]=C(N)N

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC[NH]=C(N)N)CCC[NH]=C(N)N

InChI 1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/p+1/fC27H45N10O6/h32-37H,28-31H2/q+1

InChI_3D 1S/C27H46N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,32-33H,6-7,10-14,28-31H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,30,31,32,33,28,29,34,36,37,35,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;d11s21;d12s22;s11;s11;s12;s12;s8s23;s9s24;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.366,12.1085,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;-2.7321,15.9386,0;-6.0622,8.5104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;-2.2321,13.3405,0;-3.4641,8.0104,0;-1.7321,12.4745,0;-2.5981,7.5104,0;-2.7321,14.2066,0;-4.3301,8.5104,0;-1.2321,11.6085,0;-1.2321,9.6085,0;-1.7321,7.0104,0;0,4.0104,0;-.366,9.1085,0;-3.2321,15.0726,0;-5.1962,9.0104,0;-3.2321,16.8046,0;-1.7321,15.9386,0;-6.9282,9.0104,0;-6.0622,7.5104,0;-2.0981,11.1085,0;-1.7321,8.7424,0;-.866,6.5104,0;0,5.0104,0;-.366,13.1085,0;-2.9641,9.6085,0;-.2321,7.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,11.8585,0;-.299,10.2245,0;.567,9.7245,0;.384,10.4075,0;.75,9.0415,0;.933,8.3585,0;.25,8.1755,0;.5,3.0104,0;-.5,3.0104,0;-1.799,13.5905,0;-2.6651,13.0905,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-1.299,12.7245,0;-2.1651,12.2245,0;-2.3481,7.9434,0;-2.8481,7.0774,0;-3.1651,13.9566,0;-2.299,14.4566,0;-4.0801,8.9434,0;-4.5801,8.0774,0;-.9821,11.1755,0;-.9821,10.0415,0;-1.9821,6.5774,0;-.5,4.0104,0;-.616,8.6755,0;-3.7321,16.8046,0;-2.9821,17.2376,0;-1.4821,16.3716,0;-1.4821,15.5056,0;-6.9282,9.5104,0;-7.3612,8.7604,0;-5.6292,7.2604,0;-6.4952,7.2604,0;-2.5311,11.3585,0;-2.2321,8.7424,0;-.433,6.7604,0;.433,5.2604,0;-3.7321,15.0726,0;-5.1962,9.5104,0;

Duplicates ChEBI181808_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.sdf

Formula	C₂₇H₄₅N₁₀O₆
MW	605.72
InChIKey	SDNYTAYICBFYFH-QFHUUWIANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.19
logP	3.075
PSA	305.48
MR	161.841
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.03488
PM7_Total_Energy_ev	-7553.47477
PM7_Electronic_Energy_ev	-89805.31912
PM7_Dipole_Debye	3.38392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.623
PM7_LUMO_Energy_ev	-2.549
PM7_COSMO_Area_square_ang	495.07
PM7_COSMO_Volue_cubic_ang	731.84
PM7_Electron_Affinity_ev	2.549
PM7_Ionization_Energy_ev	11.623
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-7.086
PM7_Electronigativity_ev	7.086
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	5.533545955477187
OPENEYE_Name	(2~{S})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-[[(1~{S})-1-[[(1~{S})-4-(diaminomethyleneammonio)-1-formyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoylamino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCC[NH+]=C(N)N)C(C)C)CCC[NH+]=C(N)N
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC[NH]=C(N)N)CCC[NH]=C(N)N
InChI	1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/p+1/fC27H45N10O6/h32-37H,28-31H2/q+1
InChI_3D	1S/C27H46N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,32-33H,6-7,10-14,28-31H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,30,31,32,33,28,29,34,36,37,35,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;d11s21;d12s22;s11;s11;s12;s12;s8s23;s9s24;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.366,12.1085,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;-2.7321,15.9386,0;-6.0622,8.5104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;-2.2321,13.3405,0;-3.4641,8.0104,0;-1.7321,12.4745,0;-2.5981,7.5104,0;-2.7321,14.2066,0;-4.3301,8.5104,0;-1.2321,11.6085,0;-1.2321,9.6085,0;-1.7321,7.0104,0;0,4.0104,0;-.366,9.1085,0;-3.2321,15.0726,0;-5.1962,9.0104,0;-3.2321,16.8046,0;-1.7321,15.9386,0;-6.9282,9.0104,0;-6.0622,7.5104,0;-2.0981,11.1085,0;-1.7321,8.7424,0;-.866,6.5104,0;0,5.0104,0;-.366,13.1085,0;-2.9641,9.6085,0;-.2321,7.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,11.8585,0;-.299,10.2245,0;.567,9.7245,0;.384,10.4075,0;.75,9.0415,0;.933,8.3585,0;.25,8.1755,0;.5,3.0104,0;-.5,3.0104,0;-1.799,13.5905,0;-2.6651,13.0905,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-1.299,12.7245,0;-2.1651,12.2245,0;-2.3481,7.9434,0;-2.8481,7.0774,0;-3.1651,13.9566,0;-2.299,14.4566,0;-4.0801,8.9434,0;-4.5801,8.0774,0;-.9821,11.1755,0;-.9821,10.0415,0;-1.9821,6.5774,0;-.5,4.0104,0;-.616,8.6755,0;-3.7321,16.8046,0;-2.9821,17.2376,0;-1.4821,16.3716,0;-1.4821,15.5056,0;-6.9282,9.5104,0;-7.3612,8.7604,0;-5.6292,7.2604,0;-6.4952,7.2604,0;-2.5311,11.3585,0;-2.2321,8.7424,0;-.433,6.7604,0;.433,5.2604,0;-3.7321,15.0726,0;-5.1962,9.5104,0;
Duplicates	ChEBI181808_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p7.sdf