CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177854_p0 (94098)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey IAXUQWSLRKIRFR-GZTFIZLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.4294

PSA 117

MR 114.342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.08282

PM7_Total_Energy_ev -4929.00972

PM7_Electronic_Energy_ev -40967.93585

PM7_Dipole_Debye 3.44803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 442.61

PM7_COSMO_Volue_cubic_ang 503.48

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.6477180695779103

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

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

Canonical_SMILES O=C([C@@H]1CC[C@H](CC1)CN=C(N)N)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/h24-25H2

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:1,3,4,2,5,7,8,6,9,18,19,16,17,23,22,21,11,20,10,12,14,13,15,25,26,24,28,27,30,29/E:(2,3)(6,7)(10,11)(12,13)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;s16;s17;s14s16s17;s18s19;s11;s21;d15s23;s15;s15;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;s25;s25;s26;s26;/rC:;.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;-.8571,7.5155,0;.006,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,7.0155,0;-.866,5.5104,0;0,2.0104,0;-1.738,6.0104,0;-.866,4.5104,0;-3.47,6.0155,0;-9.7121,7.4419,0;-5.3256,6.0864,0;-5.6303,4.3783,0;-6.3152,6.2629,0;-6.6198,4.5548,0;-4.9881,5.145,0;-6.9673,5.498,0;0,3.0104,0;-8.0869,6.843,0;-8.7266,7.6116,0;-10.3519,8.2104,0;-10.0579,6.5035,0;-1.7321,4.0104,0;-3.4671,7.0155,0;-2.6055,5.513,0;0,4.0104,0;0,-.5,0;.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8549,8.0155,0;.4386,5.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,7.2681,0;-4.8328,6.1713,0;-5.3241,6.5864,0;-5.8017,3.9087,0;-5.1973,4.1283,0;-6.1423,6.7321,0;-6.7467,6.5154,0;-7.1121,4.4671,0;-6.6198,4.0548,0;-4.6671,4.7616,0;-7.4003,5.248,0;-.5,3.0104,0;.5,3.0104,0;-7.7026,7.1629,0;-8.4712,6.5232,0;-10.179,8.6796,0;-10.8446,8.1256,0;-10.5506,6.4186,0;-9.738,6.1192,0;

Duplicates ChEBI177854_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	IAXUQWSLRKIRFR-GZTFIZLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.4294
PSA	117
MR	114.342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.08282
PM7_Total_Energy_ev	-4929.00972
PM7_Electronic_Energy_ev	-40967.93585
PM7_Dipole_Debye	3.44803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	442.61
PM7_COSMO_Volue_cubic_ang	503.48
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.6477180695779103
OPENEYE_Name	benzyl 2-[4-(guanidinomethyl)cyclohexanecarbonyl]oxybenzoate
SMILES	c1ccc(cc1)COC(=O)c2ccccc2OC(=O)C3CCC(CC3)CN=C(N)N
Canonical_SMILES	O=C([C@@H]1CC[C@H](CC1)CN=C(N)N)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/h24-25H2
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:1,3,4,2,5,7,8,6,9,18,19,16,17,23,22,21,11,20,10,12,14,13,15,25,26,24,28,27,30,29/E:(2,3)(6,7)(10,11)(12,13)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;s16;s17;s14s16s17;s18s19;s11;s21;d15s23;s15;s15;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;s25;s25;s26;s26;/rC:;.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;-.8571,7.5155,0;.006,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,7.0155,0;-.866,5.5104,0;0,2.0104,0;-1.738,6.0104,0;-.866,4.5104,0;-3.47,6.0155,0;-9.7121,7.4419,0;-5.3256,6.0864,0;-5.6303,4.3783,0;-6.3152,6.2629,0;-6.6198,4.5548,0;-4.9881,5.145,0;-6.9673,5.498,0;0,3.0104,0;-8.0869,6.843,0;-8.7266,7.6116,0;-10.3519,8.2104,0;-10.0579,6.5035,0;-1.7321,4.0104,0;-3.4671,7.0155,0;-2.6055,5.513,0;0,4.0104,0;0,-.5,0;.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8549,8.0155,0;.4386,5.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,7.2681,0;-4.8328,6.1713,0;-5.3241,6.5864,0;-5.8017,3.9087,0;-5.1973,4.1283,0;-6.1423,6.7321,0;-6.7467,6.5154,0;-7.1121,4.4671,0;-6.6198,4.0548,0;-4.6671,4.7616,0;-7.4003,5.248,0;-.5,3.0104,0;.5,3.0104,0;-7.7026,7.1629,0;-8.4712,6.5232,0;-10.179,8.6796,0;-10.8446,8.1256,0;-10.5506,6.4186,0;-9.738,6.1192,0;
Duplicates	ChEBI177854_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177854_p0.sdf