CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196379_p7 (2539164)

Formula C₂₃H₃₃N₆O₂

MW 425.55

InChIKey MNCBGNHYCLQCSA-ATLNDYBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.2058

PSA 113.88

MR 128.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.97794

PM7_Total_Energy_ev -4972.16156

PM7_Electronic_Energy_ev -45494.65169

PM7_Dipole_Debye 36.21114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 436.66

PM7_COSMO_Volue_cubic_ang 520.35

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 8.156578450571832

OPENEYE_Name 8-amino-2-(4-hydroxy-4-methyl-cyclohexyl)-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCC(CC3)(C)O)c4cnn(c4)C5CC[NH2+]CC5

Canonical_SMILES O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)[C@@H]1CC[C@](CC1)(C)O

InChI 1/C23H32N6O2/c1-23(31)7-2-16(3-8-23)28-11-6-18-19(13-26-21(24)20(18)22(28)30)15-12-27-29(14-15)17-4-9-25-10-5-17/h12-14,16-17,25,31H,2-11H2,1H3,(H2,24,26)/p+1/fC23H33N6O2/h25H,24H2/q+1

InChI_3D 1S/C23H32N6O2/c1-23(31)7-2-16(3-8-23)28-11-6-18-19(13-26-21(24)20(18)22(28)30)15-12-27-29(14-15)17-4-9-25-10-5-17/h12-14,16-17,25,31H,2-11H2,1H3,(H2,24,26)/p+1/t16-,23+

AuxInfo 1/1/N:23,11,12,15,16,10,13,14,18,19,17,2,1,3,5,21,20,7,4,6,8,9,22,29,27,24,25,28,26,30,31/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s11;s12;;;s10;s15;s16;s15s16;s11s12;s13s14;s22;s1d8;d2;s3s20s25;s18s19;s9s17s21;s8;d9;s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s27;s29;s29;s31;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-2.3562,-4.5168,0;-.6254,-4.3957,0;2.6098,.492,0;-2.2861,-5.5195,0;-.5553,-5.3985,0;-1.5255,-3.9599,0;4.1343,2.3676,0;4.8338,4.2524,0;6.3565,5.1148,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-1.3853,-5.9654,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;4.2424,5.8994,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;-2.5587,-4.0596,0;-2.8415,-4.6372,0;-.1281,-4.4475,0;-.4885,-3.9148,0;3.1026,.5763,0;2.778,.0211,0;-2.7832,-5.4663,0;-2.4258,-5.9996,0;-.3501,-5.8544,0;-.0704,-5.2765,0;-1.8725,-3.5999,0;4.3019,1.8965,0;6.6029,4.6798,0;6.1101,5.5499,0;6.7916,5.3612,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;4.5654,6.2811,0;-1.0372,-6.3244,0;

Duplicates CHEMBL5196379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.sdf

Formula	C₂₃H₃₃N₆O₂
MW	425.55
InChIKey	MNCBGNHYCLQCSA-ATLNDYBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.2058
PSA	113.88
MR	128.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.97794
PM7_Total_Energy_ev	-4972.16156
PM7_Electronic_Energy_ev	-45494.65169
PM7_Dipole_Debye	36.21114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	436.66
PM7_COSMO_Volue_cubic_ang	520.35
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	8.156578450571832
OPENEYE_Name	8-amino-2-(4-hydroxy-4-methyl-cyclohexyl)-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCC(CC3)(C)O)c4cnn(c4)C5CC[NH2+]CC5
Canonical_SMILES	O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)[C@@H]1CC[C@](CC1)(C)O
InChI	1/C23H32N6O2/c1-23(31)7-2-16(3-8-23)28-11-6-18-19(13-26-21(24)20(18)22(28)30)15-12-27-29(14-15)17-4-9-25-10-5-17/h12-14,16-17,25,31H,2-11H2,1H3,(H2,24,26)/p+1/fC23H33N6O2/h25H,24H2/q+1
InChI_3D	1S/C23H32N6O2/c1-23(31)7-2-16(3-8-23)28-11-6-18-19(13-26-21(24)20(18)22(28)30)15-12-27-29(14-15)17-4-9-25-10-5-17/h12-14,16-17,25,31H,2-11H2,1H3,(H2,24,26)/p+1/t16-,23+
AuxInfo	1/1/N:23,11,12,15,16,10,13,14,18,19,17,2,1,3,5,21,20,7,4,6,8,9,22,29,27,24,25,28,26,30,31/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s11;s12;;;s10;s15;s16;s15s16;s11s12;s13s14;s22;s1d8;d2;s3s20s25;s18s19;s9s17s21;s8;d9;s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s27;s29;s29;s31;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-2.3562,-4.5168,0;-.6254,-4.3957,0;2.6098,.492,0;-2.2861,-5.5195,0;-.5553,-5.3985,0;-1.5255,-3.9599,0;4.1343,2.3676,0;4.8338,4.2524,0;6.3565,5.1148,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-1.3853,-5.9654,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;4.2424,5.8994,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;-2.5587,-4.0596,0;-2.8415,-4.6372,0;-.1281,-4.4475,0;-.4885,-3.9148,0;3.1026,.5763,0;2.778,.0211,0;-2.7832,-5.4663,0;-2.4258,-5.9996,0;-.3501,-5.8544,0;-.0704,-5.2765,0;-1.8725,-3.5999,0;4.3019,1.8965,0;6.6029,4.6798,0;6.1101,5.5499,0;6.7916,5.3612,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;4.5654,6.2811,0;-1.0372,-6.3244,0;
Duplicates	CHEMBL5196379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196379_p7.sdf