CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194297_p7 (107566)

Formula C₂₁H₂₁N₄O

MW 345.42

InChIKey DUZSPAXXEUUHQW-NFNSSWQKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.2028

PSA 44.43

MR 107.959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.50603

PM7_Total_Energy_ev -3893.82985

PM7_Electronic_Energy_ev -32836.38404

PM7_Dipole_Debye 5.22792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.066

PM7_LUMO_Energy_ev -5.068

PM7_COSMO_Area_square_ang 350.51

PM7_COSMO_Volue_cubic_ang 412.03

PM7_Electron_Affinity_ev 5.068

PM7_Ionization_Energy_ev 12.066

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -8.567

PM7_Electronigativity_ev 8.567

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 10.487780651614747

OPENEYE_Name 4-(3-methyl-1-phenyl-pyrazolo[3,4-b]quinolin-9-ium-4-yl)morpholine

SMILES c1ccc(cc1)n2c3c(c(c4ccccc4[nH+]3)N5CCOCC5)c(n2)C

Canonical_SMILES Cc1nn(c2c1c(N1CCOCC1)c1c([nH+]2)cccc1)c1ccccc1

InChI 1/C21H20N4O/c1-15-19-20(24-11-13-26-14-12-24)17-9-5-6-10-18(17)22-21(19)25(23-15)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3/p+1/fC21H21N4O/h22H/q+1

InChI_3D 1S/C21H20N4O/c1-15-19-20(24-11-13-26-14-12-24)17-9-5-6-10-18(17)22-21(19)25(23-15)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3/p+1

AuxInfo 1/1/N:21,1,4,5,2,3,8,9,6,7,17,18,19,20,15,13,10,12,11,14,16,22,23,25,24,26/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;d8s9;s10d11;s11;s11;;;s17;s18;s15;s12d16;d15;s13s16s23;s14s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;/rC:5.36,-4.1833,0;;0,-1.0057,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;.8679,-1.5035,0;4.071,-3.0218,0;5.7212,-2.4862,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;4.7394,-2.2711,0;2.6012,.5067,0;4.4313,.3108,0;3.4722,-1.0081,0;1.7307,2.753,0;3.4657,2.7554,0;1.7293,3.7582,0;3.4643,3.7606,0;4.7406,1.2617,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.5988,2.2567,0;2.5961,4.2671,0;5.5143,-4.6589,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;.8677,-2.0035,0;3.5816,-2.9191,0;6.057,-2.1157,0;1.5612,2.2826,0;1.2381,2.8387,0;3.958,2.8424,0;3.6364,2.2854,0;1.2372,3.6698,0;1.5558,4.2272,0;3.6365,4.23,0;3.9567,3.6734,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;2.6029,-2.0046,0;

Duplicates ChEBI194297_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.sdf

Formula	C₂₁H₂₁N₄O
MW	345.42
InChIKey	DUZSPAXXEUUHQW-NFNSSWQKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.2028
PSA	44.43
MR	107.959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.50603
PM7_Total_Energy_ev	-3893.82985
PM7_Electronic_Energy_ev	-32836.38404
PM7_Dipole_Debye	5.22792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.066
PM7_LUMO_Energy_ev	-5.068
PM7_COSMO_Area_square_ang	350.51
PM7_COSMO_Volue_cubic_ang	412.03
PM7_Electron_Affinity_ev	5.068
PM7_Ionization_Energy_ev	12.066
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-8.567
PM7_Electronigativity_ev	8.567
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	10.487780651614747
OPENEYE_Name	4-(3-methyl-1-phenyl-pyrazolo[3,4-b]quinolin-9-ium-4-yl)morpholine
SMILES	c1ccc(cc1)n2c3c(c(c4ccccc4[nH+]3)N5CCOCC5)c(n2)C
Canonical_SMILES	Cc1nn(c2c1c(N1CCOCC1)c1c([nH+]2)cccc1)c1ccccc1
InChI	1/C21H20N4O/c1-15-19-20(24-11-13-26-14-12-24)17-9-5-6-10-18(17)22-21(19)25(23-15)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3/p+1/fC21H21N4O/h22H/q+1
InChI_3D	1S/C21H20N4O/c1-15-19-20(24-11-13-26-14-12-24)17-9-5-6-10-18(17)22-21(19)25(23-15)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3/p+1
AuxInfo	1/1/N:21,1,4,5,2,3,8,9,6,7,17,18,19,20,15,13,10,12,11,14,16,22,23,25,24,26/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;d8s9;s10d11;s11;s11;;;s17;s18;s15;s12d16;d15;s13s16s23;s14s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;/rC:5.36,-4.1833,0;;0,-1.0057,0;4.3813,-3.9779,0;6.0315,-3.4423,0;.8679,.5078,0;.8679,-1.5035,0;4.071,-3.0218,0;5.7212,-2.4862,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;4.7394,-2.2711,0;2.6012,.5067,0;4.4313,.3108,0;3.4722,-1.0081,0;1.7307,2.753,0;3.4657,2.7554,0;1.7293,3.7582,0;3.4643,3.7606,0;4.7406,1.2617,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.5988,2.2567,0;2.5961,4.2671,0;5.5143,-4.6589,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0471,-4.3498,0;6.5204,-3.5471,0;.8679,1.0078,0;.8677,-2.0035,0;3.5816,-2.9191,0;6.057,-2.1157,0;1.5612,2.2826,0;1.2381,2.8387,0;3.958,2.8424,0;3.6364,2.2854,0;1.2372,3.6698,0;1.5558,4.2272,0;3.6365,4.23,0;3.9567,3.6734,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;2.6029,-2.0046,0;
Duplicates	ChEBI194297_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194297_p7.sdf