CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187637_s0_p0 (2529559)

Formula C₂₀H₃₁N₃O₄

MW 377.48

InChIKey GSGUHXFRDKAYNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.8205

PSA 72.06

MR 110.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.07708

PM7_Total_Energy_ev -4612.46454

PM7_Electronic_Energy_ev -40984.01187

PM7_Dipole_Debye 2.35342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 392.35

PM7_COSMO_Volue_cubic_ang 486.16

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.145

PM7_Electronigativity_ev 4.145

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 1.9721103076216713

OPENEYE_Name (2~{R})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperazine-2-carboxamide

SMILES c1cc(c(cc1CN(C(=O)C2CNCCN2)C3CC3)OCCCOC)OC

Canonical_SMILES COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CNCCN1)C1CC1

InChI 1/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3

InChI_3D 1S/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,14,13,5,6,7,21,22,23,24,27,25,26/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s12;s8s9;;;s4;;s18;s18;s10s12;s11s13;s7s14s17;d7;s5s15;s6s19;s16s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:4.2605,.3412,0;4.897,-.4302,0;5.5956,1.4494,0;4.6048,1.2801,0;5.8879,-.2609,0;6.2422,.6798,0;2.3397,2.6472,0;3.0646,4.9641,0;3.9324,5.4611,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.93,4.4592,0;6.1745,-1.969,0;10.4215,-2.999,0;3.965,2.0486,0;8.5053,-.6907,0;7.8666,.0787,0;9.1441,-1.4601,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;1.6998,3.4158,0;6.5243,-1.0322,0;7.2279,.8482,0;9.7828,-2.2296,0;3.7677,.257,0;4.7228,-.8988,0;5.7678,1.9188,0;2.7447,5.3484,0;2.7416,4.5825,0;4.4251,5.5466,0;3.7629,5.9315,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.4221,4.3709,0;5.7061,-1.7941,0;6.6429,-2.1439,0;5.9996,-2.4374,0;10.0368,-3.3184,0;10.8062,-2.6797,0;10.7408,-3.3838,0;3.5807,1.7287,0;4.3492,2.3685,0;8.1206,-1.0101,0;8.8901,-.3713,0;8.2513,.3981,0;7.4819,-.2406,0;8.7593,-1.7795,0;9.5288,-1.1408,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5187637_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.sdf

Formula	C₂₀H₃₁N₃O₄
MW	377.48
InChIKey	GSGUHXFRDKAYNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.8205
PSA	72.06
MR	110.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.07708
PM7_Total_Energy_ev	-4612.46454
PM7_Electronic_Energy_ev	-40984.01187
PM7_Dipole_Debye	2.35342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	392.35
PM7_COSMO_Volue_cubic_ang	486.16
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.145
PM7_Electronigativity_ev	4.145
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	1.9721103076216713
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperazine-2-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)C2CNCCN2)C3CC3)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CNCCN1)C1CC1
InChI	1/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3
InChI_3D	1S/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,14,13,5,6,7,21,22,23,24,27,25,26/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s12;s8s9;;;s4;;s18;s18;s10s12;s11s13;s7s14s17;d7;s5s15;s6s19;s16s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:4.2605,.3412,0;4.897,-.4302,0;5.5956,1.4494,0;4.6048,1.2801,0;5.8879,-.2609,0;6.2422,.6798,0;2.3397,2.6472,0;3.0646,4.9641,0;3.9324,5.4611,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.93,4.4592,0;6.1745,-1.969,0;10.4215,-2.999,0;3.965,2.0486,0;8.5053,-.6907,0;7.8666,.0787,0;9.1441,-1.4601,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;1.6998,3.4158,0;6.5243,-1.0322,0;7.2279,.8482,0;9.7828,-2.2296,0;3.7677,.257,0;4.7228,-.8988,0;5.7678,1.9188,0;2.7447,5.3484,0;2.7416,4.5825,0;4.4251,5.5466,0;3.7629,5.9315,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.4221,4.3709,0;5.7061,-1.7941,0;6.6429,-2.1439,0;5.9996,-2.4374,0;10.0368,-3.3184,0;10.8062,-2.6797,0;10.7408,-3.3838,0;3.5807,1.7287,0;4.3492,2.3685,0;8.1206,-1.0101,0;8.8901,-.3713,0;8.2513,.3981,0;7.4819,-.2406,0;8.7593,-1.7795,0;9.5288,-1.1408,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5187637_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p0.sdf