CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185957 (2527777)

Formula C₂₁H₃₁N₃O₃

MW 373.49

InChIKey ARCZIMRBXNLXHZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

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 1.31

logP 1.8326

PSA 69.72

MR 110.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.87909

PM7_Total_Energy_ev -4443.60019

PM7_Electronic_Energy_ev -38304.68825

PM7_Dipole_Debye 2.68358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 391.33

PM7_COSMO_Volue_cubic_ang 462.1

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.3075497450393527

OPENEYE_Name ~{N}-[3-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-oxo-propyl]prop-2-enamide

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

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

InChI 1/C21H31N3O3/c1-2-18(25)22-4-3-19(26)23-5-7-24(8-6-23)20(27)21-12-15-9-16(13-21)11-17(10-15)14-21/h2,15-17H,1,3-14H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H31N3O3/c1-2-18(25)22-4-3-19(26)23-5-7-24(8-6-23)20(27)21-12-15-9-16(13-21)11-17(10-15)14-21/h2,15-17H,1,3-14H2,(H,22,25)/t15-,16+,17-,21-

AuxInfo 1/1/N:1,2,20,21,14,15,12,13,6,7,8,9,10,11,16,17,18,3,5,4,19,24,23,22,25,27,26/E:(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;;;;;s12;s13;s6s7s9;s6s8s10;s7s8s11;s4s9s10s11;s5;s20;s4s12s13;s5s14s15;s3s21;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;s24;/rC:6.0636,3.5126,0;5.1975,4.0126,0;4.3315,3.5126,0;.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;.8674,-.4976,0;.8674,1.5126,0;3.4655,4.0126,0;4.3315,2.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;6.0636,3.0126,0;6.4966,3.7626,0;5.1975,4.5126,0;-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;3.4655,4.5126,0;

Duplicates CHEMBL5185957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.sdf

Formula	C₂₁H₃₁N₃O₃
MW	373.49
InChIKey	ARCZIMRBXNLXHZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
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	1.31
logP	1.8326
PSA	69.72
MR	110.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.87909
PM7_Total_Energy_ev	-4443.60019
PM7_Electronic_Energy_ev	-38304.68825
PM7_Dipole_Debye	2.68358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	391.33
PM7_COSMO_Volue_cubic_ang	462.1
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.3075497450393527
OPENEYE_Name	~{N}-[3-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-oxo-propyl]prop-2-enamide
SMILES	C=CC(=O)NCCC(=O)N1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	C=CC(=O)NCCC(=O)N1CCN(CC1)C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C21H31N3O3/c1-2-18(25)22-4-3-19(26)23-5-7-24(8-6-23)20(27)21-12-15-9-16(13-21)11-17(10-15)14-21/h2,15-17H,1,3-14H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H31N3O3/c1-2-18(25)22-4-3-19(26)23-5-7-24(8-6-23)20(27)21-12-15-9-16(13-21)11-17(10-15)14-21/h2,15-17H,1,3-14H2,(H,22,25)/t15-,16+,17-,21-
AuxInfo	1/1/N:1,2,20,21,14,15,12,13,6,7,8,9,10,11,16,17,18,3,5,4,19,24,23,22,25,27,26/E:(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;;;;;s12;s13;s6s7s9;s6s8s10;s7s8s11;s4s9s10s11;s5;s20;s4s12s13;s5s14s15;s3s21;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;s24;/rC:6.0636,3.5126,0;5.1975,4.0126,0;4.3315,3.5126,0;.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;.8674,-.4976,0;.8674,1.5126,0;3.4655,4.0126,0;4.3315,2.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;6.0636,3.0126,0;6.4966,3.7626,0;5.1975,4.5126,0;-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;3.4655,4.5126,0;
Duplicates	CHEMBL5185957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185957.sdf