CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195510_p7 (2538239)

Formula C₂₅H₂₈N₇

MW 426.54

InChIKey UFQRQSWJIOMAPJ-JWINDKCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 5.4465

PSA 92.23

MR 133.748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.03487

PM7_Total_Energy_ev -4744.50353

PM7_Electronic_Energy_ev -45274.58764

PM7_Dipole_Debye 16.42862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.728

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 426.54

PM7_COSMO_Volue_cubic_ang 530.61

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.728

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 7.166015430370889

OPENEYE_Name ~{N}4-(8-methylcinnolin-4-yl)-~{N}2-[4-(piperidin-1-ium-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4ccc(cc4)CC5CC[NH2+]CC5

Canonical_SMILES Cc1cccc2c1nncc2Nc1ccnc(n1)Nc1ccc(cc1)CC1CC[NH2+]CC1

InChI 1/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)/p+1/fC25H28N7/h26,29-30H/q+1

InChI_3D 1S/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)/p+1

AuxInfo 1/1/N:24,1,3,2,4,5,6,7,19,20,8,21,22,9,25,10,13,12,23,15,11,16,17,14,18,30,26,27,32,31,29,28/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s2;s4d5;d3;d11s13;s6d7;d10s11;s8;;;;s19;s20;s19s20;s13;s12s23;s9d18;s10;s14d27;d17s18;s21s22;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s30;/rC:;.8679,-.4978,0;0,1.0057,0;7.8174,-3.4999,0;8.6807,-1.9949,0;6.9455,-2.9997,0;7.8088,-1.4947,0;3.4668,-2.999,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;8.6806,-2.9949,0;.8679,1.5135,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;3.4696,-1.999,0;5.2047,-1.9994,0;12.0519,-4.5304,0;10.4238,-5.1299,0;12.3993,-5.4737,0;10.7711,-6.0732,0;11.066,-4.3633,0;.8679,2.5135,0;9.548,-3.4925,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;11.7606,-6.2499,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;7.8195,-3.9999,0;9.1134,-1.7443,0;6.5139,-3.2521,0;7.8089,-.9947,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;12.0491,-4.0304,0;12.5439,-4.4413,0;9.9915,-5.3811,0;10.1017,-4.7475,0;12.8309,-5.2213,0;12.7236,-5.8543,0;10.771,-6.5732,0;10.2789,-6.1609,0;11.2348,-3.8927,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.7968,-3.0588,0;9.2992,-3.9262,0;12.1951,-6.4974,0;2.1706,-1.7488,0;6.068,-.997,0;11.5905,-6.7201,0;

Duplicates CHEMBL5195510_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.sdf

Formula	C₂₅H₂₈N₇
MW	426.54
InChIKey	UFQRQSWJIOMAPJ-JWINDKCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	5.4465
PSA	92.23
MR	133.748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.03487
PM7_Total_Energy_ev	-4744.50353
PM7_Electronic_Energy_ev	-45274.58764
PM7_Dipole_Debye	16.42862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.728
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	426.54
PM7_COSMO_Volue_cubic_ang	530.61
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.728
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	7.166015430370889
OPENEYE_Name	~{N}4-(8-methylcinnolin-4-yl)-~{N}2-[4-(piperidin-1-ium-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4ccc(cc4)CC5CC[NH2+]CC5
Canonical_SMILES	Cc1cccc2c1nncc2Nc1ccnc(n1)Nc1ccc(cc1)CC1CC[NH2+]CC1
InChI	1/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)/p+1/fC25H28N7/h26,29-30H/q+1
InChI_3D	1S/C25H27N7/c1-17-3-2-4-21-22(16-28-32-24(17)21)30-23-11-14-27-25(31-23)29-20-7-5-18(6-8-20)15-19-9-12-26-13-10-19/h2-8,11,14,16,19,26H,9-10,12-13,15H2,1H3,(H2,27,29,30,31,32)/p+1
AuxInfo	1/1/N:24,1,3,2,4,5,6,7,19,20,8,21,22,9,25,10,13,12,23,15,11,16,17,14,18,30,26,27,32,31,29,28/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s2;s4d5;d3;d11s13;s6d7;d10s11;s8;;;;s19;s20;s19s20;s13;s12s23;s9d18;s10;s14d27;d17s18;s21s22;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s30;/rC:;.8679,-.4978,0;0,1.0057,0;7.8174,-3.4999,0;8.6807,-1.9949,0;6.9455,-2.9997,0;7.8088,-1.4947,0;3.4668,-2.999,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;8.6806,-2.9949,0;.8679,1.5135,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;3.4696,-1.999,0;5.2047,-1.9994,0;12.0519,-4.5304,0;10.4238,-5.1299,0;12.3993,-5.4737,0;10.7711,-6.0732,0;11.066,-4.3633,0;.8679,2.5135,0;9.548,-3.4925,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;11.7606,-6.2499,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;7.8195,-3.9999,0;9.1134,-1.7443,0;6.5139,-3.2521,0;7.8089,-.9947,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;12.0491,-4.0304,0;12.5439,-4.4413,0;9.9915,-5.3811,0;10.1017,-4.7475,0;12.8309,-5.2213,0;12.7236,-5.8543,0;10.771,-6.5732,0;10.2789,-6.1609,0;11.2348,-3.8927,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.7968,-3.0588,0;9.2992,-3.9262,0;12.1951,-6.4974,0;2.1706,-1.7488,0;6.068,-.997,0;11.5905,-6.7201,0;
Duplicates	CHEMBL5195510_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195510_p7.sdf