CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01349 (1541)

Formula C₂₃H₂₁N₇O

MW 411.47

InChIKey ADXGNEYLLLSOAR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.4849

PSA 100.55

MR 120.06

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.64451

PM7_Total_Energy_ev -4705.471

PM7_Electronic_Energy_ev -41552.19379

PM7_Dipole_Debye 2.41465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 406.66

PM7_COSMO_Volue_cubic_ang 485.68

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.7798503391416207

OPENEYE_Name 2,4-dimethyl-8-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

SMILES c1ccc(c(c1)c2ccc(cc2)CN3c4c(c(nc(n4)C)C)CCC3=O)c5nn[nH]n5

Canonical_SMILES Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2

InChI 1/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)/f/h28H

InChI_3D 1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

AuxInfo 1/1/N:21,22,1,2,3,4,7,8,5,6,19,20,23,14,17,13,9,12,10,11,18,16,15,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(26,27)(28,29)/F:21,22,1,2,3,4,7,8,5,6,19,20,23,14,17,13,9,12,10,11,18,16,15,24,25,27,26,29,28,30,31/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;;s7d8;d12;s12;s11;;;s12;s18s19;s14;s17;s13;s14d17;d15s17;s16;d16;d26;s27s28;s15s18s23;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:.0002,-7.7617,0;-.863,-8.2666,0;.0003,-6.7616,0;-1.7349,-7.7665,0;-1.7389,-4.0139,0;-.0039,-4.0141,0;-1.7388,-3.0087,0;-.0038,-3.0089,0;-.8715,-4.5115,0;-.8717,-6.2615,0;-1.7437,-6.7614,0;-1.739,1.0035,0;-.8712,-2.5011,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-2.6111,-6.2639,0;-3.4748,-.0022,0;;-.8736,1.5102,0;-.0013,1.0057,0;-2.6069,2.5113,0;-4.3401,-.5034,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.7154,-5.2693,0;-3.5227,-6.6762,0;-3.6955,-5.0634,0;-4.1963,-5.9309,0;-.871,-.5011,0;.866,-.5001,0;.4339,-8.0104,0;-.8608,-8.7666,0;.4329,-6.511,0;-2.1665,-8.019,0;-2.1716,-4.2645,0;.4287,-4.2648,0;-2.1725,-2.7599,0;.43,-2.7602,0;-1.1965,1.892,0;-.5528,1.8937,0;.1697,1.4755,0;.4912,.9192,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;-4.5907,-.0708,0;-4.0895,-.9361,0;-4.7728,-.754,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.6936,-5.9836,0;

Duplicates DB01349

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.sdf

Formula	C₂₃H₂₁N₇O
MW	411.47
InChIKey	ADXGNEYLLLSOAR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.4849
PSA	100.55
MR	120.06
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.64451
PM7_Total_Energy_ev	-4705.471
PM7_Electronic_Energy_ev	-41552.19379
PM7_Dipole_Debye	2.41465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	406.66
PM7_COSMO_Volue_cubic_ang	485.68
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.7798503391416207
OPENEYE_Name	2,4-dimethyl-8-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4c(c(nc(n4)C)C)CCC3=O)c5nn[nH]n5
Canonical_SMILES	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2
InChI	1/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)/f/h28H
InChI_3D	1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
AuxInfo	1/1/N:21,22,1,2,3,4,7,8,5,6,19,20,23,14,17,13,9,12,10,11,18,16,15,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(26,27)(28,29)/F:21,22,1,2,3,4,7,8,5,6,19,20,23,14,17,13,9,12,10,11,18,16,15,24,25,27,26,29,28,30,31/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;;s7d8;d12;s12;s11;;;s12;s18s19;s14;s17;s13;s14d17;d15s17;s16;d16;d26;s27s28;s15s18s23;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:.0002,-7.7617,0;-.863,-8.2666,0;.0003,-6.7616,0;-1.7349,-7.7665,0;-1.7389,-4.0139,0;-.0039,-4.0141,0;-1.7388,-3.0087,0;-.0038,-3.0089,0;-.8715,-4.5115,0;-.8717,-6.2615,0;-1.7437,-6.7614,0;-1.739,1.0035,0;-.8712,-2.5011,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-2.6111,-6.2639,0;-3.4748,-.0022,0;;-.8736,1.5102,0;-.0013,1.0057,0;-2.6069,2.5113,0;-4.3401,-.5034,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.7154,-5.2693,0;-3.5227,-6.6762,0;-3.6955,-5.0634,0;-4.1963,-5.9309,0;-.871,-.5011,0;.866,-.5001,0;.4339,-8.0104,0;-.8608,-8.7666,0;.4329,-6.511,0;-2.1665,-8.019,0;-2.1716,-4.2645,0;.4287,-4.2648,0;-2.1725,-2.7599,0;.43,-2.7602,0;-1.1965,1.892,0;-.5528,1.8937,0;.1697,1.4755,0;.4912,.9192,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;-4.5907,-.0708,0;-4.0895,-.9361,0;-4.7728,-.754,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.6936,-5.9836,0;
Duplicates	DB01349
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01349.sdf