CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31258_m1_s0_p0 (9249)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey IAXUQWSLRKIRFR-SJDZVAOFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.4294

PSA 114.5

MR 114.342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.78179

PM7_Total_Energy_ev -4928.77564

PM7_Electronic_Energy_ev -41045.92326

PM7_Dipole_Debye 6.15332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 442.41

PM7_COSMO_Volue_cubic_ang 504.09

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.8392402418068

OPENEYE_Name benzyl 2-[4-(guanidinomethyl)cyclohexanecarbonyl]oxybenzoate

SMILES c1ccc(cc1)COC(=O)c2ccccc2OC(=O)C3CCC(CC3)CNC(=N)N

Canonical_SMILES NC(=N)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1

InChI 1/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/f/h24,26H,25H2

InChI_3D 1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/t16-,18-

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,18,19,16,17,23,22,21,11,20,10,12,14,13,15,24,25,26,28,27,30,29/E:(2,3)(6,7)(10,11)(12,13)(24,25)/F:m/E:(2,3)(6,7)(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;s16;s17;s14s16s17;s18s19;s11;s21;w15;s15;s15s23;d13;d14;s12s14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s25;s25;s26;/rC:;-1.7381,7.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,7.5155,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,7.0155,0;-.866,5.5104,0;0,2.0104,0;.0059,6.0104,0;-.866,4.5104,0;1.738,6.0155,0;7.2038,2.4027,0;4.2421,4.9781,0;2.6141,4.3783,0;4.5896,4.0348,0;2.9616,3.435,0;3.2561,5.145,0;3.9511,3.2585,0;0,3.0104,0;5.4718,2.3925,0;7.1979,3.4027,0;8.0727,1.9078,0;6.3407,1.8976,0;-1.7321,4.0104,0;1.735,7.0155,0;.8734,5.513,0;0,4.0104,0;0,-.5,0;-2.1718,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,8.0155,0;-2.1707,5.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,7.2681,0;4.2392,5.4781,0;4.7341,5.0673,0;2.1818,4.127,0;2.2919,4.7607,0;5.0211,4.2874,0;4.914,3.6543,0;2.9616,2.935,0;2.4693,3.3473,0;3.4248,5.6157,0;3.781,2.7884,0;-.5,3.0104,0;.5,3.0104,0;5.7192,2.827,0;5.2243,1.958,0;6.7634,3.6501,0;8.5043,2.1603,0;8.0757,1.4078,0;6.3437,1.3976,0;

Duplicates ChEBI31258_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	IAXUQWSLRKIRFR-SJDZVAOFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.4294
PSA	114.5
MR	114.342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.78179
PM7_Total_Energy_ev	-4928.77564
PM7_Electronic_Energy_ev	-41045.92326
PM7_Dipole_Debye	6.15332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	442.41
PM7_COSMO_Volue_cubic_ang	504.09
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.8392402418068
OPENEYE_Name	benzyl 2-[4-(guanidinomethyl)cyclohexanecarbonyl]oxybenzoate
SMILES	c1ccc(cc1)COC(=O)c2ccccc2OC(=O)C3CCC(CC3)CNC(=N)N
Canonical_SMILES	NC(=N)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1
InChI	1/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/f/h24,26H,25H2
InChI_3D	1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/t16-,18-
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,18,19,16,17,23,22,21,11,20,10,12,14,13,15,24,25,26,28,27,30,29/E:(2,3)(6,7)(10,11)(12,13)(24,25)/F:m/E:(2,3)(6,7)(10,11)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;s16;s17;s14s16s17;s18s19;s11;s21;w15;s15;s15s23;d13;d14;s12s14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s25;s25;s26;/rC:;-1.7381,7.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,7.5155,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,7.0155,0;-.866,5.5104,0;0,2.0104,0;.0059,6.0104,0;-.866,4.5104,0;1.738,6.0155,0;7.2038,2.4027,0;4.2421,4.9781,0;2.6141,4.3783,0;4.5896,4.0348,0;2.9616,3.435,0;3.2561,5.145,0;3.9511,3.2585,0;0,3.0104,0;5.4718,2.3925,0;7.1979,3.4027,0;8.0727,1.9078,0;6.3407,1.8976,0;-1.7321,4.0104,0;1.735,7.0155,0;.8734,5.513,0;0,4.0104,0;0,-.5,0;-2.1718,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,8.0155,0;-2.1707,5.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,7.2681,0;4.2392,5.4781,0;4.7341,5.0673,0;2.1818,4.127,0;2.2919,4.7607,0;5.0211,4.2874,0;4.914,3.6543,0;2.9616,2.935,0;2.4693,3.3473,0;3.4248,5.6157,0;3.781,2.7884,0;-.5,3.0104,0;.5,3.0104,0;5.7192,2.827,0;5.2243,1.958,0;6.7634,3.6501,0;8.5043,2.1603,0;8.0757,1.4078,0;6.3437,1.3976,0;
Duplicates	ChEBI31258_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31258_m1_s0_p0.sdf