CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16891_p0 (13192)

Formula C₂₁H₂₅N₇

MW 375.48

InChIKey BLQYVHBZHAISJM-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.2498

PSA 72.97

MR 120.317

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.75241

PM7_Total_Energy_ev -4217.74361

PM7_Electronic_Energy_ev -34964.47048

PM7_Dipole_Debye 3.99053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 422.26

PM7_COSMO_Volue_cubic_ang 462.33

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.5527376297910522

OPENEYE_Name 6-(4-methylpiperazin-1-yl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-[(~{E})-styryl]pyrimidin-4-amine

SMILES c1ccc(cc1)C=Cc2nc(cc(n2)Nc3cc([nH]n3)C)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)c1nc(/C=C/c2ccccc2)nc(c1)Nc1n[nH]c(c1)C

InChI 1/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/f/h23,25H

InChI_3D 1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+

AuxInfo 1/1/N:20,21,1,2,3,4,5,14,15,18,19,16,17,6,7,9,8,13,12,11,10,23,28,22,25,24,27,26/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7;s6;s7;;s8;s13w14;;;s16;s17;s9;;s10d13;d12s13;d11;s9s24;s10s16s17;s18s19s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s25;s28;/rC:5.2166,4.0003,0;5.2166,3.0002,0;4.3534,4.5053,0;4.3446,2.5001,0;3.4815,4.0052,0;-.9109,-1.5881,0;;3.4726,3.0001,0;-1.5813,-2.3321,0;0,1.0051,0;.0014,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6023,1.5026,0;-.8676,2.5026,0;-1.7306,.9977,0;-1.7395,3.0026,0;-2.6025,1.4977,0;-2.5757,-2.226,0;-3.4787,3.0002,0;.8674,1.5126,0;1.7348,0,0;-.1002,-2.9928,0;-1.083,-3.2009,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;5.6503,4.249,0;5.6492,2.7496,0;4.3556,5.0053,0;4.3446,2.0001,0;3.0499,4.2577,0;-1.014,-1.0989,0;-.4327,-.2506,0;2.1729,2.7538,0;3.0346,1.2513,0;-.3751,2.4163,0;-.6975,2.9728,0;-2.0506,.6135,0;-1.4074,.6162,0;-1.4185,3.386,0;-2.0605,3.386,0;-3.0955,1.5812,0;-2.7713,1.0271,0;-2.6287,-2.7231,0;-2.5226,-1.7288,0;-3.0728,-2.1729,0;-3.23,3.4339,0;-3.7275,2.5664,0;-3.9124,3.2489,0;-1.2872,-3.6573,0;1.3004,-1.7476,0;

Duplicates DB16891_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.sdf

Formula	C₂₁H₂₅N₇
MW	375.48
InChIKey	BLQYVHBZHAISJM-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.2498
PSA	72.97
MR	120.317
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.75241
PM7_Total_Energy_ev	-4217.74361
PM7_Electronic_Energy_ev	-34964.47048
PM7_Dipole_Debye	3.99053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	422.26
PM7_COSMO_Volue_cubic_ang	462.33
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.5527376297910522
OPENEYE_Name	6-(4-methylpiperazin-1-yl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-[(~{E})-styryl]pyrimidin-4-amine
SMILES	c1ccc(cc1)C=Cc2nc(cc(n2)Nc3cc([nH]n3)C)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)c1nc(/C=C/c2ccccc2)nc(c1)Nc1n[nH]c(c1)C
InChI	1/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/f/h23,25H
InChI_3D	1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
AuxInfo	1/1/N:20,21,1,2,3,4,5,14,15,18,19,16,17,6,7,9,8,13,12,11,10,23,28,22,25,24,27,26/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7;s6;s7;;s8;s13w14;;;s16;s17;s9;;s10d13;d12s13;d11;s9s24;s10s16s17;s18s19s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s25;s28;/rC:5.2166,4.0003,0;5.2166,3.0002,0;4.3534,4.5053,0;4.3446,2.5001,0;3.4815,4.0052,0;-.9109,-1.5881,0;;3.4726,3.0001,0;-1.5813,-2.3321,0;0,1.0051,0;.0014,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6023,1.5026,0;-.8676,2.5026,0;-1.7306,.9977,0;-1.7395,3.0026,0;-2.6025,1.4977,0;-2.5757,-2.226,0;-3.4787,3.0002,0;.8674,1.5126,0;1.7348,0,0;-.1002,-2.9928,0;-1.083,-3.2009,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;5.6503,4.249,0;5.6492,2.7496,0;4.3556,5.0053,0;4.3446,2.0001,0;3.0499,4.2577,0;-1.014,-1.0989,0;-.4327,-.2506,0;2.1729,2.7538,0;3.0346,1.2513,0;-.3751,2.4163,0;-.6975,2.9728,0;-2.0506,.6135,0;-1.4074,.6162,0;-1.4185,3.386,0;-2.0605,3.386,0;-3.0955,1.5812,0;-2.7713,1.0271,0;-2.6287,-2.7231,0;-2.5226,-1.7288,0;-3.0728,-2.1729,0;-3.23,3.4339,0;-3.7275,2.5664,0;-3.9124,3.2489,0;-1.2872,-3.6573,0;1.3004,-1.7476,0;
Duplicates	DB16891_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16891_p0.sdf