CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189482 (103688)

Formula C₂₄H₃₈N₄O₂

MW 414.59

InChIKey VPNQOHLYUFTHNM-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.7741

PSA 74.33

MR 122.429

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.85454

PM7_Total_Energy_ev -4797.59375

PM7_Electronic_Energy_ev -48113.00308

PM7_Dipole_Debye 5.69607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 415.07

PM7_COSMO_Volue_cubic_ang 575.46

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.504560206358059

OPENEYE_Name 2-[(1~{S},4~{S},5~{S})-5-isopropyl-4-[(isopropylcarbamoylamino)methyl]-2-methyl-cyclohex-2-en-1-yl]-~{N}-methyl-~{N}-(3-pyridylmethyl)acetamide

SMILES c1cc(cnc1)CN(C(=O)CC2C(=CC(C(C2)C(C)C)CNC(=O)NC(C)C)C)C

Canonical_SMILES CC(NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N(Cc1cccnc1)C)C

InChI 1/C24H38N4O2/c1-16(2)22-11-20(12-23(29)28(6)15-19-8-7-9-25-13-19)18(5)10-21(22)14-26-24(30)27-17(3)4/h7-10,13,16-17,20-22H,11-12,14-15H2,1-6H3,(H2,26,27,30)/f/h26-27H

InChI_3D 1S/C24H38N4O2/c1-16(2)22-11-20(12-23(29)28(6)15-19-8-7-9-25-13-19)18(5)10-21(22)14-26-24(30)27-17(3)4/h7-10,13,16-17,20-22H,11-12,14-15H2,1-6H3,(H2,26,27,30)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,14,19,1,2,3,6,10,21,4,22,20,23,24,7,5,12,11,13,8,9,25,26,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;;;s6;s7s10;s10s11;s7;;;;;;s5;s8s12;s11;s13s15s16;s17s18;d3s4;s9s22;s9s24;s8s19s20;d8;d9;s1;s2;s3;s4;s6;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.6051,-3.4808,0;5.6194,-3.6492,0;2.5966,-1.505,0;9.3224,-4.9225,0;5.3223,-1.9397,0;6.9512,-2.5371,0;4.9762,-2.8835,0;6.3116,-1.7617,0;5.2751,-4.5881,0;7.3347,-.0252,0;8.6991,-.3972,0;9.1818,-6.4219,0;11.1818,-6.4307,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4619,-2.0063,0;8.4629,-3.4187,0;7.8309,-.8934,0;10.1818,-6.4263,0;0,2.0104,0;9.3267,-3.9225,0;10.1862,-5.4263,0;2.5981,-.505,0;1.7299,-2.0038,0;8.4542,-5.4187,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9251,-3.8651,0;5.3215,-1.4397,0;4.8299,-1.8527,0;7.2751,-2.1561,0;4.6546,-3.2663,0;6.1408,-1.2918,0;4.8057,-4.4159,0;5.7445,-4.7602,0;5.103,-5.0575,0;7.7688,.2229,0;6.9006,-.2733,0;7.0866,.4089,0;8.9472,-.8313,0;8.451,.0369,0;9.1332,-.1491,0;9.1796,-6.9219,0;9.184,-5.9219,0;8.6818,-6.4197,0;11.184,-5.9307,0;11.1796,-6.9306,0;11.6818,-6.4328,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;1.4822,-.4364,0;1.9834,.4289,0;3.2113,-2.4389,0;3.7126,-1.5736,0;8.7148,-2.9868,0;8.211,-3.8506,0;8.079,-1.3275,0;10.1796,-6.9263,0;9.7609,-3.6744,0;10.6203,-5.1782,0;

Duplicates ChEBI189482

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.sdf

Formula	C₂₄H₃₈N₄O₂
MW	414.59
InChIKey	VPNQOHLYUFTHNM-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.7741
PSA	74.33
MR	122.429
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.85454
PM7_Total_Energy_ev	-4797.59375
PM7_Electronic_Energy_ev	-48113.00308
PM7_Dipole_Debye	5.69607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	415.07
PM7_COSMO_Volue_cubic_ang	575.46
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.504560206358059
OPENEYE_Name	2-[(1~{S},4~{S},5~{S})-5-isopropyl-4-[(isopropylcarbamoylamino)methyl]-2-methyl-cyclohex-2-en-1-yl]-~{N}-methyl-~{N}-(3-pyridylmethyl)acetamide
SMILES	c1cc(cnc1)CN(C(=O)CC2C(=CC(C(C2)C(C)C)CNC(=O)NC(C)C)C)C
Canonical_SMILES	CC(NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N(Cc1cccnc1)C)C
InChI	1/C24H38N4O2/c1-16(2)22-11-20(12-23(29)28(6)15-19-8-7-9-25-13-19)18(5)10-21(22)14-26-24(30)27-17(3)4/h7-10,13,16-17,20-22H,11-12,14-15H2,1-6H3,(H2,26,27,30)/f/h26-27H
InChI_3D	1S/C24H38N4O2/c1-16(2)22-11-20(12-23(29)28(6)15-19-8-7-9-25-13-19)18(5)10-21(22)14-26-24(30)27-17(3)4/h7-10,13,16-17,20-22H,11-12,14-15H2,1-6H3,(H2,26,27,30)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,14,19,1,2,3,6,10,21,4,22,20,23,24,7,5,12,11,13,8,9,25,26,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;;;s6;s7s10;s10s11;s7;;;;;;s5;s8s12;s11;s13s15s16;s17s18;d3s4;s9s22;s9s24;s8s19s20;d8;d9;s1;s2;s3;s4;s6;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.6051,-3.4808,0;5.6194,-3.6492,0;2.5966,-1.505,0;9.3224,-4.9225,0;5.3223,-1.9397,0;6.9512,-2.5371,0;4.9762,-2.8835,0;6.3116,-1.7617,0;5.2751,-4.5881,0;7.3347,-.0252,0;8.6991,-.3972,0;9.1818,-6.4219,0;11.1818,-6.4307,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4619,-2.0063,0;8.4629,-3.4187,0;7.8309,-.8934,0;10.1818,-6.4263,0;0,2.0104,0;9.3267,-3.9225,0;10.1862,-5.4263,0;2.5981,-.505,0;1.7299,-2.0038,0;8.4542,-5.4187,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9251,-3.8651,0;5.3215,-1.4397,0;4.8299,-1.8527,0;7.2751,-2.1561,0;4.6546,-3.2663,0;6.1408,-1.2918,0;4.8057,-4.4159,0;5.7445,-4.7602,0;5.103,-5.0575,0;7.7688,.2229,0;6.9006,-.2733,0;7.0866,.4089,0;8.9472,-.8313,0;8.451,.0369,0;9.1332,-.1491,0;9.1796,-6.9219,0;9.184,-5.9219,0;8.6818,-6.4197,0;11.184,-5.9307,0;11.1796,-6.9306,0;11.6818,-6.4328,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;1.4822,-.4364,0;1.9834,.4289,0;3.2113,-2.4389,0;3.7126,-1.5736,0;8.7148,-2.9868,0;8.211,-3.8506,0;8.079,-1.3275,0;10.1796,-6.9263,0;9.7609,-3.6744,0;10.6203,-5.1782,0;
Duplicates	ChEBI189482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189482.sdf