CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186197 (100746)

Formula C₂₀H₂₅N₅O₂

MW 367.45

InChIKey VNOFYGGJZCEPAH-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.8477

PSA 95.06

MR 106.317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.55722

PM7_Total_Energy_ev -4314.8676

PM7_Electronic_Energy_ev -36881.44741

PM7_Dipole_Debye 3.6401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 383.81

PM7_COSMO_Volue_cubic_ang 444.18

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 3.4812400056306307

OPENEYE_Name 2-amino-~{N}-cyclopentyl-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1ccc2c(c1)nc3c(c(n(c3n2)CCCOC)N)C(=O)NC4CCCC4

Canonical_SMILES COCCCn1c2nc3ccccc3nc2c(c1N)C(=O)NC1CCCC1

InChI 1/C20H25N5O2/c1-27-12-6-11-25-18(21)16(20(26)22-13-7-2-3-8-13)17-19(25)24-15-10-5-4-9-14(15)23-17/h4-5,9-10,13H,2-3,6-8,11-12,21H2,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C20H25N5O2/c1-27-12-6-11-25-18(21)16(20(26)22-13-7-2-3-8-13)17-19(25)24-15-10-5-4-9-14(15)23-17/h4-5,9-10,13H,2-3,6-8,11-12,21H2,1H3,(H,22,26)

AuxInfo 1/1/N:17,12,13,1,2,18,14,15,3,4,19,20,16,6,7,5,8,10,9,11,24,25,21,22,23,26,27/E:(2,3)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;d5;s5;;s12;s12;s13;s14s15;;;s18;s18;s6d8;s7d9;s9s10s19;s10;s11s16;d11;s17s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.4313,.3108,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.5309,4.8716,0;4.4454,5.2802,0;3.6346,3.8756,0;5.1171,4.5333,0;4.6131,3.6693,0;5.9742,-6.0757,0;5.0481,-3.2222,0;4.7394,-2.2711,0;5.3568,-4.1734,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;5.6655,-5.1245,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.3761,5.347,0;3.0418,4.7677,0;4.8499,5.5741,0;4.1951,5.713,0;3.1346,3.8756,0;3.5827,3.3783,0;5.5207,4.2382,0;5.4523,4.9043,0;5.0694,3.4648,0;6.4497,-5.9214,0;5.4986,-6.2301,0;6.1285,-6.5513,0;5.5237,-3.0679,0;4.5725,-3.3766,0;4.2638,-2.4254,0;5.215,-2.1167,0;5.8324,-4.019,0;4.8812,-4.3277,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;

Duplicates ChEBI186197

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.sdf

Formula	C₂₀H₂₅N₅O₂
MW	367.45
InChIKey	VNOFYGGJZCEPAH-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.8477
PSA	95.06
MR	106.317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.55722
PM7_Total_Energy_ev	-4314.8676
PM7_Electronic_Energy_ev	-36881.44741
PM7_Dipole_Debye	3.6401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	383.81
PM7_COSMO_Volue_cubic_ang	444.18
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	3.4812400056306307
OPENEYE_Name	2-amino-~{N}-cyclopentyl-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1ccc2c(c1)nc3c(c(n(c3n2)CCCOC)N)C(=O)NC4CCCC4
Canonical_SMILES	COCCCn1c2nc3ccccc3nc2c(c1N)C(=O)NC1CCCC1
InChI	1/C20H25N5O2/c1-27-12-6-11-25-18(21)16(20(26)22-13-7-2-3-8-13)17-19(25)24-15-10-5-4-9-14(15)23-17/h4-5,9-10,13H,2-3,6-8,11-12,21H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C20H25N5O2/c1-27-12-6-11-25-18(21)16(20(26)22-13-7-2-3-8-13)17-19(25)24-15-10-5-4-9-14(15)23-17/h4-5,9-10,13H,2-3,6-8,11-12,21H2,1H3,(H,22,26)
AuxInfo	1/1/N:17,12,13,1,2,18,14,15,3,4,19,20,16,6,7,5,8,10,9,11,24,25,21,22,23,26,27/E:(2,3)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;d5;s5;;s12;s12;s13;s14s15;;;s18;s18;s6d8;s7d9;s9s10s19;s10;s11s16;d11;s17s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.4313,.3108,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.5309,4.8716,0;4.4454,5.2802,0;3.6346,3.8756,0;5.1171,4.5333,0;4.6131,3.6693,0;5.9742,-6.0757,0;5.0481,-3.2222,0;4.7394,-2.2711,0;5.3568,-4.1734,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;5.6655,-5.1245,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.3761,5.347,0;3.0418,4.7677,0;4.8499,5.5741,0;4.1951,5.713,0;3.1346,3.8756,0;3.5827,3.3783,0;5.5207,4.2382,0;5.4523,4.9043,0;5.0694,3.4648,0;6.4497,-5.9214,0;5.4986,-6.2301,0;6.1285,-6.5513,0;5.5237,-3.0679,0;4.5725,-3.3766,0;4.2638,-2.4254,0;5.215,-2.1167,0;5.8324,-4.019,0;4.8812,-4.3277,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;
Duplicates	ChEBI186197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186197.sdf