CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111363_p7 (12371)

Formula C₂₅H₃₉N₆O₄

MW 487.62

InChIKey GBQFTVLECCWXAC-YKRQVXNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 3.4392

PSA 171.47

MR 135.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.66219

PM7_Total_Energy_ev -5890.46242

PM7_Electronic_Energy_ev -61496.10438

PM7_Dipole_Debye 12.67333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.615

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 462.71

PM7_COSMO_Volue_cubic_ang 627.46

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 11.615

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 7.0979307102202425

OPENEYE_Name [(4~{S})-4-[[(1~{R},2~{R})-2-[acetamido(3-phenylpropyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CCCN(C(=O)C2CCCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N(NC(=O)C)CCCc1ccccc1)CCC[NH]=C(N)N

InChI 1/C25H38N6O4/c1-18(33)30-31(16-8-11-19-9-3-2-4-10-19)24(35)22-14-6-5-13-21(22)23(34)29-20(17-32)12-7-15-28-25(26)27/h2-4,9-10,17,20-22H,5-8,11-16H2,1H3,(H,29,34)(H,30,33)(H4,26,27,28)/p+1/fC25H39N6O4/h28-30H,26-27H2/q+1

InChI_3D 1S/C25H39N6O4/c1-18(33)30-31(16-8-11-19-9-3-2-4-10-19)24(35)22-14-6-5-13-21(22)23(34)29-20(17-32)12-7-15-28-25(26)27/h2-4,9-10,17,20-22,28H,5-8,11-16,26-27H2,1H3,(H,29,34)(H,30,33)/t20-,21+,22+/m0/s1

AuxInfo 1/1/N:18,1,2,3,12,13,21,20,4,5,19,22,14,15,23,24,7,10,6,25,16,17,8,9,11,27,28,26,29,30,31,32,35,33,34/E:(3,4)(9,10)(26,27)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;s8s14;s9s15s16;s10;s6;s19;;s21;s21;s20;s7s22;d11s23;s11;s11;s8s25;s10;s9s24s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s28;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.324,7.8569,0;-2.723,8.3416,0;-.866,6.5104,0;1.732,6.0104,0;-5.9295,12.6907,0;.4293,9.7979,0;.7722,8.8585,0;-.5547,9.9764,0;.1245,8.0898,0;-1.2024,9.2076,0;-.866,8.2604,0;1.732,5.0104,0;0,3.0104,0;0,4.0104,0;-5.4448,10.0897,0;-4.9499,9.2207,0;-5.9397,10.9587,0;0,5.0104,0;-4.4551,8.3518,0;-6.4346,11.8276,0;-6.4244,13.5596,0;-4.9295,12.6848,0;-3.5861,8.8467,0;.866,6.5104,0;0,6.0104,0;-6.1871,8.362,0;-2.7289,7.3416,0;-1.7321,6.0104,0;2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.327,7.3569,0;.4307,10.2979,0;.9217,9.8842,0;1.2052,9.1085,0;1.0932,8.4752,0;-.987,10.2276,0;-.3819,10.4455,0;.5575,7.8398,0;-.0456,7.6196,0;-1.5223,9.5919,0;-1.3588,8.1755,0;2.232,5.0104,0;1.232,5.0104,0;1.732,4.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-5.8793,9.8423,0;-5.0103,10.3371,0;-5.3844,8.9733,0;-4.5155,9.4682,0;-6.3742,10.7112,0;-5.5052,11.2061,0;.5,5.0104,0;-.5,5.0104,0;-4.2076,7.9173,0;-6.9244,13.5626,0;-6.1718,13.9912,0;-4.677,13.1163,0;-4.6821,12.2503,0;-3.5832,9.3467,0;.866,7.0104,0;-6.9346,11.8306,0;

Duplicates CHEMBL111363_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.sdf

Formula	C₂₅H₃₉N₆O₄
MW	487.62
InChIKey	GBQFTVLECCWXAC-YKRQVXNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	3.4392
PSA	171.47
MR	135.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.66219
PM7_Total_Energy_ev	-5890.46242
PM7_Electronic_Energy_ev	-61496.10438
PM7_Dipole_Debye	12.67333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.615
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	462.71
PM7_COSMO_Volue_cubic_ang	627.46
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	11.615
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	7.0979307102202425
OPENEYE_Name	[(4~{S})-4-[[(1~{R},2~{R})-2-[acetamido(3-phenylpropyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CCCN(C(=O)C2CCCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N(NC(=O)C)CCCc1ccccc1)CCC[NH]=C(N)N
InChI	1/C25H38N6O4/c1-18(33)30-31(16-8-11-19-9-3-2-4-10-19)24(35)22-14-6-5-13-21(22)23(34)29-20(17-32)12-7-15-28-25(26)27/h2-4,9-10,17,20-22H,5-8,11-16H2,1H3,(H,29,34)(H,30,33)(H4,26,27,28)/p+1/fC25H39N6O4/h28-30H,26-27H2/q+1
InChI_3D	1S/C25H39N6O4/c1-18(33)30-31(16-8-11-19-9-3-2-4-10-19)24(35)22-14-6-5-13-21(22)23(34)29-20(17-32)12-7-15-28-25(26)27/h2-4,9-10,17,20-22,28H,5-8,11-16,26-27H2,1H3,(H,29,34)(H,30,33)/t20-,21+,22+/m0/s1
AuxInfo	1/1/N:18,1,2,3,12,13,21,20,4,5,19,22,14,15,23,24,7,10,6,25,16,17,8,9,11,27,28,26,29,30,31,32,35,33,34/E:(3,4)(9,10)(26,27)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;s8s14;s9s15s16;s10;s6;s19;;s21;s21;s20;s7s22;d11s23;s11;s11;s8s25;s10;s9s24s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s28;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.324,7.8569,0;-2.723,8.3416,0;-.866,6.5104,0;1.732,6.0104,0;-5.9295,12.6907,0;.4293,9.7979,0;.7722,8.8585,0;-.5547,9.9764,0;.1245,8.0898,0;-1.2024,9.2076,0;-.866,8.2604,0;1.732,5.0104,0;0,3.0104,0;0,4.0104,0;-5.4448,10.0897,0;-4.9499,9.2207,0;-5.9397,10.9587,0;0,5.0104,0;-4.4551,8.3518,0;-6.4346,11.8276,0;-6.4244,13.5596,0;-4.9295,12.6848,0;-3.5861,8.8467,0;.866,6.5104,0;0,6.0104,0;-6.1871,8.362,0;-2.7289,7.3416,0;-1.7321,6.0104,0;2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.327,7.3569,0;.4307,10.2979,0;.9217,9.8842,0;1.2052,9.1085,0;1.0932,8.4752,0;-.987,10.2276,0;-.3819,10.4455,0;.5575,7.8398,0;-.0456,7.6196,0;-1.5223,9.5919,0;-1.3588,8.1755,0;2.232,5.0104,0;1.232,5.0104,0;1.732,4.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-5.8793,9.8423,0;-5.0103,10.3371,0;-5.3844,8.9733,0;-4.5155,9.4682,0;-6.3742,10.7112,0;-5.5052,11.2061,0;.5,5.0104,0;-.5,5.0104,0;-4.2076,7.9173,0;-6.9244,13.5626,0;-6.1718,13.9912,0;-4.677,13.1163,0;-4.6821,12.2503,0;-3.5832,9.3467,0;.866,7.0104,0;-6.9346,11.8306,0;
Duplicates	CHEMBL111363_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111363_p7.sdf