CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181808_s0_p0 (97213)

Formula C₂₇H₄₄N₁₀O₆

MW 604.71

InChIKey SDNYTAYICBFYFH-BHVMLTBRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.91

logP 2.6466

PSA 282.5

MR 159.915

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.38676

PM7_Total_Energy_ev -7545.15144

PM7_Electronic_Energy_ev -80772.08911

PM7_Dipole_Debye 6.05506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 587.76

PM7_COSMO_Volue_cubic_ang 725.53

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.1043705516014235

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

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCN=C(N)N)C(C)C)CCCN=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)CCCN=C(N)N)CCCN=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)/f/h34-37,41H,28-31H2

InChI_3D 1S/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)/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:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,30,31,32,33,28,29,34,36,37,35,38,40,39,43,41,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,12.4745,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;3.0981,13.1085,0;-6.0622,8.5104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;.5,12.6085,0;-3.4641,8.0104,0;-.366,12.1085,0;-2.5981,7.5104,0;1.366,13.1085,0;-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;2.232,13.6085,0;-5.1962,9.0104,0;3.9641,13.6085,0;3.0981,12.1085,0;-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;-1.2321,13.3405,0;-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;-2.2321,12.4745,0;-.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;.75,12.1755,0;.25,13.0415,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-.116,11.6755,0;-.616,12.5415,0;-2.3481,7.9434,0;-2.8481,7.0774,0;1.116,13.5415,0;1.616,12.6755,0;-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;3.9641,14.1085,0;4.3971,13.3585,0;3.5311,11.8585,0;2.6651,11.8585,0;-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;2,4.8764,0;

Duplicates ChEBI181808_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.sdf

Formula	C₂₇H₄₄N₁₀O₆
MW	604.71
InChIKey	SDNYTAYICBFYFH-BHVMLTBRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.91
logP	2.6466
PSA	282.5
MR	159.915
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.38676
PM7_Total_Energy_ev	-7545.15144
PM7_Electronic_Energy_ev	-80772.08911
PM7_Dipole_Debye	6.05506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	587.76
PM7_COSMO_Volue_cubic_ang	725.53
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.1043705516014235
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCN=C(N)N)C(C)C)CCCN=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)CCCN=C(N)N)CCCN=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)/f/h34-37,41H,28-31H2
InChI_3D	1S/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)/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:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,30,31,32,33,28,29,34,36,37,35,38,40,39,43,41,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,12.4745,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;3.0981,13.1085,0;-6.0622,8.5104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;.5,12.6085,0;-3.4641,8.0104,0;-.366,12.1085,0;-2.5981,7.5104,0;1.366,13.1085,0;-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;2.232,13.6085,0;-5.1962,9.0104,0;3.9641,13.6085,0;3.0981,12.1085,0;-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;-1.2321,13.3405,0;-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;-2.2321,12.4745,0;-.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;.75,12.1755,0;.25,13.0415,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-.116,11.6755,0;-.616,12.5415,0;-2.3481,7.9434,0;-2.8481,7.0774,0;1.116,13.5415,0;1.616,12.6755,0;-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;3.9641,14.1085,0;4.3971,13.3585,0;3.5311,11.8585,0;2.6651,11.8585,0;-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;2,4.8764,0;
Duplicates	ChEBI181808_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181808_s0_p0.sdf