CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189710_p7 (2531820)

Formula C₂₅H₃₇N₆O₂

MW 453.61

InChIKey CNXUJZYTJDUDTP-JMKOLNAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.3472

PSA 108.81

MR 139.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.03933

PM7_Total_Energy_ev -5272.13647

PM7_Electronic_Energy_ev -48440.17362

PM7_Dipole_Debye 32.80246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.565

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 494.59

PM7_COSMO_Volue_cubic_ang 570.89

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 10.565

PM7_Energy_Gap_ev 6.851

PM7_Global_Hardness_ev 3.4255

PM7_Global_Softness_ev 0.29192818566632606

PM7_Chemical_Potential_ev -7.1395

PM7_Electronigativity_ev 7.1395

PM7_Back_Donation_Energy_ev -0.856375

PM7_Electrophilicity_ev 7.440148919865713

OPENEYE_Name 3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-isopropylpiperazin-4-ium-1-yl)methyl]phenyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)CN4CC[NH+](CC4)C(C)C

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)CN1CC[N@H+](CC1)C(C)C

InChI 1/C25H36N6O2/c1-17(2)31-13-11-30(12-14-31)16-18-3-5-19(6-4-18)22-15-27-24(26)23(29-22)25(33)28-20-7-9-21(32)10-8-20/h3-6,15,17,20-21,32H,7-14,16H2,1-2H3,(H2,26,27)(H,28,33)/p+1/fC25H37N6O2/h28,31H,26H2/q+1

InChI_3D 1S/C25H36N6O2/c1-17(2)31-13-11-30(12-14-31)16-18-3-5-19(6-4-18)22-15-27-24(26)23(29-22)25(33)28-20-7-9-21(32)10-8-20/h3-6,15,17,20-21,32H,7-14,16H2,1-2H3,(H2,26,27)(H,28,33)/p+1/t20-,21-

AuxInfo 1/1/N:22,23,3,4,1,2,12,13,14,15,16,17,18,19,5,24,25,7,6,20,21,8,9,10,11,30,26,31,27,28,29,33,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;s16;s17;s12s13;s14s15;;;s7;s22s23;s5d10;s8d9;s16s17s24;s18s19s25;s10;s11s20;d11;s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;s30;s31;s33;s29;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;5.0983,-2.5495,0;3.4677,-3.1422,0;5.4418,-3.4942,0;3.8111,-4.0869,0;-5.201,-2.01,0;-4.3315,-3.5112,0;-6.0707,-2.5138,0;-5.2013,-4.0149,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-8.7831,-3.0397,0;-7.9726,-4.1986,0;-3.4703,-2.01,0;-7.7984,-3.2139,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;-6.0752,-3.5187,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;6.3168,-5.1404,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;5.0976,-2.0495,0;5.5907,-2.4624,0;3.0344,-3.3916,0;3.1472,-2.7584,0;5.8744,-3.2435,0;5.7645,-3.8761,0;3.809,-4.5869,0;3.3185,-4.1726,0;-4.8794,-1.6271,0;-5.5226,-1.6271,0;-4.1594,-3.9806,0;-3.8394,-3.4228,0;-6.2415,-2.0438,0;-6.5634,-2.5994,0;-5.5206,-4.3996,0;-4.8786,-4.3969,0;4.2838,-1.9084,0;4.6278,-4.7372,0;-8.696,-2.5473,0;-8.8702,-3.5321,0;-9.2755,-2.9526,0;-8.4649,-4.1115,0;-7.4802,-4.2857,0;-8.0597,-4.691,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-7.7113,-2.7215,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.3176,-5.6404,0;-6.2446,-3.9891,0;

Duplicates CHEMBL5189710_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.sdf

Formula	C₂₅H₃₇N₆O₂
MW	453.61
InChIKey	CNXUJZYTJDUDTP-JMKOLNAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.3472
PSA	108.81
MR	139.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.03933
PM7_Total_Energy_ev	-5272.13647
PM7_Electronic_Energy_ev	-48440.17362
PM7_Dipole_Debye	32.80246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.565
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	494.59
PM7_COSMO_Volue_cubic_ang	570.89
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	10.565
PM7_Energy_Gap_ev	6.851
PM7_Global_Hardness_ev	3.4255
PM7_Global_Softness_ev	0.29192818566632606
PM7_Chemical_Potential_ev	-7.1395
PM7_Electronigativity_ev	7.1395
PM7_Back_Donation_Energy_ev	-0.856375
PM7_Electrophilicity_ev	7.440148919865713
OPENEYE_Name	3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-isopropylpiperazin-4-ium-1-yl)methyl]phenyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)CN4CC[NH+](CC4)C(C)C
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)CN1CC[N@H+](CC1)C(C)C
InChI	1/C25H36N6O2/c1-17(2)31-13-11-30(12-14-31)16-18-3-5-19(6-4-18)22-15-27-24(26)23(29-22)25(33)28-20-7-9-21(32)10-8-20/h3-6,15,17,20-21,32H,7-14,16H2,1-2H3,(H2,26,27)(H,28,33)/p+1/fC25H37N6O2/h28,31H,26H2/q+1
InChI_3D	1S/C25H36N6O2/c1-17(2)31-13-11-30(12-14-31)16-18-3-5-19(6-4-18)22-15-27-24(26)23(29-22)25(33)28-20-7-9-21(32)10-8-20/h3-6,15,17,20-21,32H,7-14,16H2,1-2H3,(H2,26,27)(H,28,33)/p+1/t20-,21-
AuxInfo	1/1/N:22,23,3,4,1,2,12,13,14,15,16,17,18,19,5,24,25,7,6,20,21,8,9,10,11,30,26,31,27,28,29,33,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;s16;s17;s12s13;s14s15;;;s7;s22s23;s5d10;s8d9;s16s17s24;s18s19s25;s10;s11s20;d11;s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;s30;s31;s33;s29;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;5.0983,-2.5495,0;3.4677,-3.1422,0;5.4418,-3.4942,0;3.8111,-4.0869,0;-5.201,-2.01,0;-4.3315,-3.5112,0;-6.0707,-2.5138,0;-5.2013,-4.0149,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-8.7831,-3.0397,0;-7.9726,-4.1986,0;-3.4703,-2.01,0;-7.7984,-3.2139,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;-6.0752,-3.5187,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;6.3168,-5.1404,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;5.0976,-2.0495,0;5.5907,-2.4624,0;3.0344,-3.3916,0;3.1472,-2.7584,0;5.8744,-3.2435,0;5.7645,-3.8761,0;3.809,-4.5869,0;3.3185,-4.1726,0;-4.8794,-1.6271,0;-5.5226,-1.6271,0;-4.1594,-3.9806,0;-3.8394,-3.4228,0;-6.2415,-2.0438,0;-6.5634,-2.5994,0;-5.5206,-4.3996,0;-4.8786,-4.3969,0;4.2838,-1.9084,0;4.6278,-4.7372,0;-8.696,-2.5473,0;-8.8702,-3.5321,0;-9.2755,-2.9526,0;-8.4649,-4.1115,0;-7.4802,-4.2857,0;-8.0597,-4.691,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-7.7113,-2.7215,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.3176,-5.6404,0;-6.2446,-3.9891,0;
Duplicates	CHEMBL5189710_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189710_p7.sdf