CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189481_p7 (103687)

Formula C₂₄H₃₉N₄O₂

MW 415.6

InChIKey GJIRBPZTNGYZIV-IEPRNEQYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.1683

PSA 74.67

MR 125.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.16063

PM7_Total_Energy_ev -4804.78069

PM7_Electronic_Energy_ev -48836.73871

PM7_Dipole_Debye 14.59557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 426.31

PM7_COSMO_Volue_cubic_ang 559.72

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -7.302

PM7_Electronigativity_ev 7.302

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 7.113020811099253

OPENEYE_Name 2-[[2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(phenylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetyl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)NCC[NH+](C)C)C

Canonical_SMILES O=C(C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)Nc1ccccc1)NCC[NH+](C)C

InChI 1/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/p+1/fC24H39N4O2/h25-28H/q+1

InChI_3D 1S/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/p+1/t19-,20-,22-/m0/s1

AuxInfo 1/1/N:16,17,15,18,19,1,2,3,4,5,22,23,7,11,20,21,24,8,13,12,6,14,9,10,26,27,25,28,29,30/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8s11;s11s12;s8;;;;;s9s13;s12;;s22;s14s16s17;s6s10;s9s22;s10s21;s18s19s23;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8165,5.5292,0;3.1594,6.4686,0;6.5209,8.029,0;.866,4.2604,0;4.791,5.8783,0;3.4641,4.7604,0;4.1433,6.647,0;4.4547,4.931,0;2.5151,7.2333,0;5.4547,3.181,0;4.4547,2.181,0;8.6091,11.4012,0;9.9762,11.0391,0;5.6563,7.5264,0;2.5981,4.2604,0;7.3825,9.5315,0;8.247,10.0341,0;4.4547,3.181,0;0,3.7604,0;6.5179,9.029,0;1.7321,3.7604,0;9.1116,10.5366,0;7.3884,7.5315,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3241,5.4421,0;5.2255,5.6308,0;5.1109,6.2625,0;3.6342,4.2902,0;3.9705,7.1162,0;4.9474,4.8462,0;2.8975,7.5555,0;2.1327,6.9112,0;2.1929,7.6157,0;5.4547,2.681,0;5.4547,3.681,0;5.9547,3.181,0;3.9547,2.181,0;4.9547,2.181,0;4.4547,1.681,0;8.1768,11.1499,0;9.0413,11.6524,0;8.3578,11.8334,0;9.7249,11.4714,0;10.4084,11.2904,0;10.2274,10.6069,0;5.405,7.9587,0;5.9076,7.0942,0;2.3481,4.6934,0;2.8481,3.8274,0;7.6338,9.0992,0;7.1312,9.9638,0;7.9958,10.4663,0;8.4983,9.6018,0;3.9547,3.181,0;-.433,4.0104,0;6.0842,9.2777,0;1.7321,3.2604,0;9.3629,10.1043,0;

Duplicates ChEBI189481_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.sdf

Formula	C₂₄H₃₉N₄O₂
MW	415.6
InChIKey	GJIRBPZTNGYZIV-IEPRNEQYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.1683
PSA	74.67
MR	125.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.16063
PM7_Total_Energy_ev	-4804.78069
PM7_Electronic_Energy_ev	-48836.73871
PM7_Dipole_Debye	14.59557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	426.31
PM7_COSMO_Volue_cubic_ang	559.72
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-7.302
PM7_Electronigativity_ev	7.302
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	7.113020811099253
OPENEYE_Name	2-[[2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(phenylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetyl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)NCC[NH+](C)C)C
Canonical_SMILES	O=C(C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)Nc1ccccc1)NCC[NH+](C)C
InChI	1/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/p+1/fC24H39N4O2/h25-28H/q+1
InChI_3D	1S/C24H38N4O2/c1-17(2)22-14-19(15-23(29)25-11-12-28(4)5)18(3)13-20(22)16-26-24(30)27-21-9-7-6-8-10-21/h6-10,13,17,19-20,22H,11-12,14-16H2,1-5H3,(H,25,29)(H2,26,27,30)/p+1/t19-,20-,22-/m0/s1
AuxInfo	1/1/N:16,17,15,18,19,1,2,3,4,5,22,23,7,11,20,21,24,8,13,12,6,14,9,10,26,27,25,28,29,30/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8s11;s11s12;s8;;;;;s9s13;s12;;s22;s14s16s17;s6s10;s9s22;s10s21;s18s19s23;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8165,5.5292,0;3.1594,6.4686,0;6.5209,8.029,0;.866,4.2604,0;4.791,5.8783,0;3.4641,4.7604,0;4.1433,6.647,0;4.4547,4.931,0;2.5151,7.2333,0;5.4547,3.181,0;4.4547,2.181,0;8.6091,11.4012,0;9.9762,11.0391,0;5.6563,7.5264,0;2.5981,4.2604,0;7.3825,9.5315,0;8.247,10.0341,0;4.4547,3.181,0;0,3.7604,0;6.5179,9.029,0;1.7321,3.7604,0;9.1116,10.5366,0;7.3884,7.5315,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3241,5.4421,0;5.2255,5.6308,0;5.1109,6.2625,0;3.6342,4.2902,0;3.9705,7.1162,0;4.9474,4.8462,0;2.8975,7.5555,0;2.1327,6.9112,0;2.1929,7.6157,0;5.4547,2.681,0;5.4547,3.681,0;5.9547,3.181,0;3.9547,2.181,0;4.9547,2.181,0;4.4547,1.681,0;8.1768,11.1499,0;9.0413,11.6524,0;8.3578,11.8334,0;9.7249,11.4714,0;10.4084,11.2904,0;10.2274,10.6069,0;5.405,7.9587,0;5.9076,7.0942,0;2.3481,4.6934,0;2.8481,3.8274,0;7.6338,9.0992,0;7.1312,9.9638,0;7.9958,10.4663,0;8.4983,9.6018,0;3.9547,3.181,0;-.433,4.0104,0;6.0842,9.2777,0;1.7321,3.2604,0;9.3629,10.1043,0;
Duplicates	ChEBI189481_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189481_p7.sdf