CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185481 (2527269)

Formula C₂₃H₃₅N₃O₃

MW 401.55

InChIKey DGEAIYOEQJYJOG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.6128

PSA 69.72

MR 120.509

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.51722

PM7_Total_Energy_ev -4743.4973

PM7_Electronic_Energy_ev -41990.70106

PM7_Dipole_Debye 3.85404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 429.46

PM7_COSMO_Volue_cubic_ang 506.43

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 2.219862945406996

OPENEYE_Name ~{N}-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-oxo-pentyl]prop-2-enamide

SMILES C=CC(=O)NCCCCC(=O)N1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES C=CC(=O)NCCCCC(=O)N1CCN(CC1)C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C23H35N3O3/c1-2-20(27)24-6-4-3-5-21(28)25-7-9-26(10-8-25)22(29)23-14-17-11-18(15-23)13-19(12-17)16-23/h2,17-19H,1,3-16H2,(H,24,27)/f/h24H

InChI_3D 1S/C23H35N3O3/c1-2-20(27)24-6-4-3-5-21(28)25-7-9-26(10-8-25)22(29)23-14-17-11-18(15-23)13-19(12-17)16-23/h2,17-19H,1,3-16H2,(H,24,27)/t17-,18+,19-,23-

AuxInfo 1/1/N:1,2,21,22,20,23,14,15,12,13,6,7,8,9,10,11,16,17,18,3,5,4,19,26,25,24,27,29,28/E:(7,8)(9,10)(11,12,13)(14,15,16)(17,18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;;;;;s12;s13;s6s7s9;s6s8s10;s7s8s11;s4s9s10s11;s5;s20;s21;s22;s4s12s13;s5s14s15;s3s23;d3;d4;d5;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:7.7956,4.5126,0;6.9296,5.0126,0;6.0636,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;-3.5407,-2.0399,0;-2.549,-3.8449,0;-2.1283,-3.2704,0;-1.7734,-2.1996,0;-1.4302,-1.7337,0;-.4766,-3.4264,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.732,-2.7909,0;-2.328,-2.2905,0;-1.4033,-3.9849,0;-.6481,-2.3726,0;1.7334,3.0126,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.1975,5.0126,0;6.0636,3.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;8.2286,4.7626,0;7.7956,4.0126,0;6.9296,5.5126,0;-3.9841,-2.271,0;-3.6096,-1.5447,0;-2.5609,-4.3448,0;-3.0476,-3.882,0;-2.3465,-3.7202,0;-2.6244,-3.2079,0;-2.1462,-1.8663,0;-1.56,-1.7475,0;-1.7389,-1.3404,0;-1.0732,-1.3837,0;.0027,-3.2842,0;-.2749,-3.8839,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.1715,-3.0294,0;-2.4154,-1.7982,0;-1.2988,-4.4739,0;1.4834,3.4456,0;1.9834,2.5796,0;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;5.1975,5.5126,0;

Duplicates CHEMBL5185481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.sdf

Formula	C₂₃H₃₅N₃O₃
MW	401.55
InChIKey	DGEAIYOEQJYJOG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.6128
PSA	69.72
MR	120.509
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.51722
PM7_Total_Energy_ev	-4743.4973
PM7_Electronic_Energy_ev	-41990.70106
PM7_Dipole_Debye	3.85404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	429.46
PM7_COSMO_Volue_cubic_ang	506.43
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	2.219862945406996
OPENEYE_Name	~{N}-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-oxo-pentyl]prop-2-enamide
SMILES	C=CC(=O)NCCCCC(=O)N1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	C=CC(=O)NCCCCC(=O)N1CCN(CC1)C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C23H35N3O3/c1-2-20(27)24-6-4-3-5-21(28)25-7-9-26(10-8-25)22(29)23-14-17-11-18(15-23)13-19(12-17)16-23/h2,17-19H,1,3-16H2,(H,24,27)/f/h24H
InChI_3D	1S/C23H35N3O3/c1-2-20(27)24-6-4-3-5-21(28)25-7-9-26(10-8-25)22(29)23-14-17-11-18(15-23)13-19(12-17)16-23/h2,17-19H,1,3-16H2,(H,24,27)/t17-,18+,19-,23-
AuxInfo	1/1/N:1,2,21,22,20,23,14,15,12,13,6,7,8,9,10,11,16,17,18,3,5,4,19,26,25,24,27,29,28/E:(7,8)(9,10)(11,12,13)(14,15,16)(17,18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;;;;;s12;s13;s6s7s9;s6s8s10;s7s8s11;s4s9s10s11;s5;s20;s21;s22;s4s12s13;s5s14s15;s3s23;d3;d4;d5;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:7.7956,4.5126,0;6.9296,5.0126,0;6.0636,4.5126,0;.8674,-1.4976,0;.8674,2.5126,0;-3.5407,-2.0399,0;-2.549,-3.8449,0;-2.1283,-3.2704,0;-1.7734,-2.1996,0;-1.4302,-1.7337,0;-.4766,-3.4264,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.732,-2.7909,0;-2.328,-2.2905,0;-1.4033,-3.9849,0;-.6481,-2.3726,0;1.7334,3.0126,0;2.5995,3.5126,0;3.4655,4.0126,0;4.3315,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.1975,5.0126,0;6.0636,3.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;8.2286,4.7626,0;7.7956,4.0126,0;6.9296,5.5126,0;-3.9841,-2.271,0;-3.6096,-1.5447,0;-2.5609,-4.3448,0;-3.0476,-3.882,0;-2.3465,-3.7202,0;-2.6244,-3.2079,0;-2.1462,-1.8663,0;-1.56,-1.7475,0;-1.7389,-1.3404,0;-1.0732,-1.3837,0;.0027,-3.2842,0;-.2749,-3.8839,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.1715,-3.0294,0;-2.4154,-1.7982,0;-1.2988,-4.4739,0;1.4834,3.4456,0;1.9834,2.5796,0;2.3495,3.9456,0;2.8495,3.0796,0;3.2155,4.4456,0;3.7155,3.5796,0;4.0815,4.9456,0;4.5815,4.0796,0;5.1975,5.5126,0;
Duplicates	CHEMBL5185481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185481.sdf