CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03082_s0_p0 (3358)

Formula C₂₃H₂₁N₇O

MW 411.47

InChIKey CSWQJKHBMACTGB-SMEFLUQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 5.0148

PSA 142.8

MR 122.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.34272

PM7_Total_Energy_ev -4705.8536

PM7_Electronic_Energy_ev -39116.44423

PM7_Dipole_Debye 2.81816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 433.36

PM7_COSMO_Volue_cubic_ang 482.39

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.6547015590200447

OPENEYE_Name ~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2Nc3ncccn3)C(=O)Nc4ccc(cc4)CN)C(=N)N

Canonical_SMILES NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N

InChI 1/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)/f/h25,29-30H,26H2

InChI_3D 1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

AuxInfo 1/1/N:7,3,4,1,2,5,6,11,12,8,9,10,23,17,13,15,16,18,14,19,21,22,20,28,26,27,24,25,30,29,31/E:(2,3)(6,7)(8,9)(25,26)(27,28)/F:m/E:(2,3)(6,7)(8,9)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7;s1d8;s9s13;s2d9;s8d10;s3d4;s5d6;s10d14;;s15;s16;s17;s11d20;d12s20;w21;s21;s23;s19s20;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s26;s27;s27;s28;s28;s29;s30;/rC:6.079,1.49,0;6.0759,2.4955,0;4.3212,-4.5218,0;6.0562,-4.5261,0;4.3237,-3.5166,0;6.0587,-3.5209,0;;5.2072,-.0081,0;4.3399,2.5005,0;3.4625,-.0048,0;0,1.0051,0;.8674,-.4976,0;5.2039,.9947,0;4.3336,1.4988,0;5.2064,3.0008,0;4.3327,-.5089,0;5.1875,-5.0214,0;5.1925,-3.0111,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2077,4.0008,0;4.3302,-1.5089,0;5.185,-6.0214,0;.8674,1.5126,0;1.7348,0,0;4.3424,4.502,0;6.0744,4.4996,0;5.1825,-7.0214,0;2.6023,1.5026,0;5.195,-2.0111,0;3.463,-2.0067,0;6.5113,1.2388,0;6.5089,2.7456,0;3.888,-4.7713,0;6.4882,-4.7778,0;3.8906,-3.2668,0;6.4931,-3.2733,0;-.4327,-.2506,0;5.6402,-.2582,0;3.9077,2.7518,0;3.0288,-.2535,0;-.4337,1.2538,0;.8674,-.9976,0;5.685,-6.0227,0;4.685,-6.0202,0;4.343,5.002,0;6.0751,4.9996,0;6.5071,4.249,0;5.6149,-7.2725,0;4.7488,-7.2704,0;2.6037,2.0026,0;5.6286,-1.7621,0;

Duplicates DB03082_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.sdf

Formula	C₂₃H₂₁N₇O
MW	411.47
InChIKey	CSWQJKHBMACTGB-SMEFLUQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	5.0148
PSA	142.8
MR	122.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.34272
PM7_Total_Energy_ev	-4705.8536
PM7_Electronic_Energy_ev	-39116.44423
PM7_Dipole_Debye	2.81816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	433.36
PM7_COSMO_Volue_cubic_ang	482.39
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.6547015590200447
OPENEYE_Name	~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2Nc3ncccn3)C(=O)Nc4ccc(cc4)CN)C(=N)N
Canonical_SMILES	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N
InChI	1/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)/f/h25,29-30H,26H2
InChI_3D	1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
AuxInfo	1/1/N:7,3,4,1,2,5,6,11,12,8,9,10,23,17,13,15,16,18,14,19,21,22,20,28,26,27,24,25,30,29,31/E:(2,3)(6,7)(8,9)(25,26)(27,28)/F:m/E:(2,3)(6,7)(8,9)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7;s1d8;s9s13;s2d9;s8d10;s3d4;s5d6;s10d14;;s15;s16;s17;s11d20;d12s20;w21;s21;s23;s19s20;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s26;s27;s27;s28;s28;s29;s30;/rC:6.079,1.49,0;6.0759,2.4955,0;4.3212,-4.5218,0;6.0562,-4.5261,0;4.3237,-3.5166,0;6.0587,-3.5209,0;;5.2072,-.0081,0;4.3399,2.5005,0;3.4625,-.0048,0;0,1.0051,0;.8674,-.4976,0;5.2039,.9947,0;4.3336,1.4988,0;5.2064,3.0008,0;4.3327,-.5089,0;5.1875,-5.0214,0;5.1925,-3.0111,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2077,4.0008,0;4.3302,-1.5089,0;5.185,-6.0214,0;.8674,1.5126,0;1.7348,0,0;4.3424,4.502,0;6.0744,4.4996,0;5.1825,-7.0214,0;2.6023,1.5026,0;5.195,-2.0111,0;3.463,-2.0067,0;6.5113,1.2388,0;6.5089,2.7456,0;3.888,-4.7713,0;6.4882,-4.7778,0;3.8906,-3.2668,0;6.4931,-3.2733,0;-.4327,-.2506,0;5.6402,-.2582,0;3.9077,2.7518,0;3.0288,-.2535,0;-.4337,1.2538,0;.8674,-.9976,0;5.685,-6.0227,0;4.685,-6.0202,0;4.343,5.002,0;6.0751,4.9996,0;6.5071,4.249,0;5.6149,-7.2725,0;4.7488,-7.2704,0;2.6037,2.0026,0;5.6286,-1.7621,0;
Duplicates	DB03082_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03082_s0_p0.sdf