CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195463_p7 (2538186)

Formula C₂₆H₃₅N₄O₂

MW 435.59

InChIKey GMVCGHNKICTUFJ-VBTJHGJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.2881

PSA 83.89

MR 136.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.4458

PM7_Total_Energy_ev -4996.40922

PM7_Electronic_Energy_ev -46907.27244

PM7_Dipole_Debye 25.73076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.745

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 455.96

PM7_COSMO_Volue_cubic_ang 543.57

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 10.745

PM7_Energy_Gap_ev 6.976

PM7_Global_Hardness_ev 3.488

PM7_Global_Softness_ev 0.286697247706422

PM7_Chemical_Potential_ev -7.257

PM7_Electronigativity_ev 7.257

PM7_Back_Donation_Energy_ev -0.872

PM7_Electrophilicity_ev 7.549318950688074

OPENEYE_Name 8-amino-2-(4-hydroxycyclohexyl)-5-[4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-ium-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)O)N)C[NH+]5CCCC5C

Canonical_SMILES O[C@@H]1CC[C@@H](CC1)N1CCc2c(C1=O)c(N)ncc2c1ccc(cc1)C[N@@H+]1CCC[C@H]1C

InChI 1/C26H34N4O2/c1-17-3-2-13-29(17)16-18-4-6-19(7-5-18)23-15-28-25(27)24-22(23)12-14-30(26(24)32)20-8-10-21(31)11-9-20/h4-7,15,17,20-21,31H,2-3,8-14,16H2,1H3,(H2,27,28)/p+1/fC26H35N4O2/h29H,27H2/q+1

InChI_3D 1S/C26H34N4O2/c1-17-3-2-13-29(17)16-18-4-6-19(7-5-18)23-15-28-25(27)24-22(23)12-14-30(26(24)32)20-8-10-21(31)11-9-20/h4-7,15,17,20-21,31H,2-3,8-14,16H2,1H3,(H2,27,28)/p+1/t17-,20-,21+/m1/s1

AuxInfo 1/1/N:25,14,19,3,4,1,2,15,16,17,18,13,21,20,5,26,24,10,6,22,23,9,7,8,11,12,30,27,29,28,32,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;;;s15;s16;s14;s13;s14;s15s16;s17s18;s19;s24;s10;s5d11;s12s20s22;s21s24s26;s11;d12;s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s32;s29;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;-1.3983,-7.3201,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-.6548,-7.9911,0;2.6098,.492,0;-.9882,-6.4082,0;4.1343,2.3676,0;4.8338,4.2524,0;.2144,-7.4933,0;1.8799,-6.9562,0;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;.007,-6.5104,0;0,3.0178,0;1.7447,3.0118,0;6.3565,5.1148,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;-1.693,-7.7241,0;-1.8306,-7.0689,0;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;-.362,-8.3964,0;-1.027,-8.3249,0;3.1026,.5763,0;2.778,.0211,0;-1.4635,-6.2528,0;-.8844,-5.9191,0;4.3019,1.8965,0;4.6648,4.723,0;.4164,-7.9507,0;1.7264,-6.4803,0;2.0334,-7.432,0;2.3557,-6.8027,0;.5051,-4.7599,0;-.4949,-4.7609,0;-.433,3.2678,0;.433,3.2678,0;6.3606,5.6148,0;.5042,-6.4582,0;

Duplicates CHEMBL5195463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.sdf

Formula	C₂₆H₃₅N₄O₂
MW	435.59
InChIKey	GMVCGHNKICTUFJ-VBTJHGJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.2881
PSA	83.89
MR	136.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.4458
PM7_Total_Energy_ev	-4996.40922
PM7_Electronic_Energy_ev	-46907.27244
PM7_Dipole_Debye	25.73076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.745
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	455.96
PM7_COSMO_Volue_cubic_ang	543.57
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	10.745
PM7_Energy_Gap_ev	6.976
PM7_Global_Hardness_ev	3.488
PM7_Global_Softness_ev	0.286697247706422
PM7_Chemical_Potential_ev	-7.257
PM7_Electronigativity_ev	7.257
PM7_Back_Donation_Energy_ev	-0.872
PM7_Electrophilicity_ev	7.549318950688074
OPENEYE_Name	8-amino-2-(4-hydroxycyclohexyl)-5-[4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-ium-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)O)N)C[NH+]5CCCC5C
Canonical_SMILES	O[C@@H]1CC[C@@H](CC1)N1CCc2c(C1=O)c(N)ncc2c1ccc(cc1)C[N@@H+]1CCC[C@H]1C
InChI	1/C26H34N4O2/c1-17-3-2-13-29(17)16-18-4-6-19(7-5-18)23-15-28-25(27)24-22(23)12-14-30(26(24)32)20-8-10-21(31)11-9-20/h4-7,15,17,20-21,31H,2-3,8-14,16H2,1H3,(H2,27,28)/p+1/fC26H35N4O2/h29H,27H2/q+1
InChI_3D	1S/C26H34N4O2/c1-17-3-2-13-29(17)16-18-4-6-19(7-5-18)23-15-28-25(27)24-22(23)12-14-30(26(24)32)20-8-10-21(31)11-9-20/h4-7,15,17,20-21,31H,2-3,8-14,16H2,1H3,(H2,27,28)/p+1/t17-,20-,21+/m1/s1
AuxInfo	1/1/N:25,14,19,3,4,1,2,15,16,17,18,13,21,20,5,26,24,10,6,22,23,9,7,8,11,12,30,27,29,28,32,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;;;s15;s16;s14;s13;s14;s15s16;s17s18;s19;s24;s10;s5d11;s12s20s22;s21s24s26;s11;d12;s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s32;s29;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;-1.3983,-7.3201,0;5.1207,2.5322,0;3.4941,3.1359,0;5.4704,3.4746,0;3.8438,4.0782,0;-.6548,-7.9911,0;2.6098,.492,0;-.9882,-6.4082,0;4.1343,2.3676,0;4.8338,4.2524,0;.2144,-7.4933,0;1.8799,-6.9562,0;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;.007,-6.5104,0;0,3.0178,0;1.7447,3.0118,0;6.3565,5.1148,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;-1.693,-7.7241,0;-1.8306,-7.0689,0;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;-.362,-8.3964,0;-1.027,-8.3249,0;3.1026,.5763,0;2.778,.0211,0;-1.4635,-6.2528,0;-.8844,-5.9191,0;4.3019,1.8965,0;4.6648,4.723,0;.4164,-7.9507,0;1.7264,-6.4803,0;2.0334,-7.432,0;2.3557,-6.8027,0;.5051,-4.7599,0;-.4949,-4.7609,0;-.433,3.2678,0;.433,3.2678,0;6.3606,5.6148,0;.5042,-6.4582,0;
Duplicates	CHEMBL5195463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195463_p7.sdf