CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14980 (12160)

Formula C₂₂H₂₄N₄O₄

MW 408.46

InChIKey IRTDIKMSKMREGO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8488

PSA 96.17

MR 117.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.20324

PM7_Total_Energy_ev -4951.75797

PM7_Electronic_Energy_ev -42317.34757

PM7_Dipole_Debye 2.94059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 410.65

PM7_COSMO_Volue_cubic_ang 479.6

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.8322452204945194

OPENEYE_Name 2-[[(1~{R})-1-(7-methyl-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(c2cc(cn3c2nc(cc3=O)N4CCOCC4)C)C

Canonical_SMILES Cc1cc([C@H](Nc2ccccc2C(=O)O)C)c2n(c1)c(=O)cc(n2)N1CCOCC1

InChI 1/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,16,17,18,19,7,8,9,11,22,5,10,6,12,14,13,15,26,23,25,24,27,28,30,29/E:(7,8)(9,10)(28,29)/F:20,21,1,2,3,4,16,17,18,19,7,8,9,11,22,5,10,6,12,14,13,15,26,23,25,24,27,30,28,29/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;s7d9;d8;s10;s8;s5;;;s16;s17;s11;;s10s21;s12d13;s9s13s14;s12s16s17;s6s22;d14;d15;s18s19;s15;s1;s2;s3;s4;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s30;/rC:1.635,-5.8642,0;.635,-5.867,0;2.1376,-4.9996,0;.1325,-4.9964,0;1.6351,-4.1291,0;.63,-4.123,0;.0013,-1.0057,0;-3.4735,-.0022,0;-.8723,.5045,0;-.8697,-1.5068,0;;-3.4735,-1.0079,0;-1.7364,-1.0079,0;-2.6056,.5056,0;2.1378,-3.2646,0;-4.3345,-2.5092,0;-5.2041,-1.0078,0;-5.2043,-3.013,0;-6.0739,-1.5117,0;.8659,.5002,0;-1.8699,-3.2567,0;-.8699,-3.2568,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-4.3388,-1.5091,0;.1301,-3.2569,0;-2.6056,1.5056,0;3.1378,-3.2676,0;-6.0784,-2.5168,0;1.6404,-2.397,0;1.8849,-6.2972,0;.3855,-6.3003,0;2.6376,-5.0004,0;-.3675,-4.9978,0;.4343,-1.2558,0;-3.9072,.2465,0;-.8736,1.0045,0;-3.8424,-2.4207,0;-4.1624,-2.9786,0;-5.5257,-.625,0;-4.8825,-.625,0;-4.8816,-3.3949,0;-5.5236,-3.3977,0;-6.5666,-1.5973,0;-6.2447,-1.0417,0;.6158,.9332,0;1.116,.0673,0;1.2988,.7503,0;-1.87,-3.7567,0;-1.8698,-2.7567,0;-2.3699,-3.2566,0;-.87,-3.7568,0;.3801,-2.8239,0;1.8918,-1.9648,0;

Duplicates DB14980

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.sdf

Formula	C₂₂H₂₄N₄O₄
MW	408.46
InChIKey	IRTDIKMSKMREGO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8488
PSA	96.17
MR	117.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.20324
PM7_Total_Energy_ev	-4951.75797
PM7_Electronic_Energy_ev	-42317.34757
PM7_Dipole_Debye	2.94059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	410.65
PM7_COSMO_Volue_cubic_ang	479.6
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.8322452204945194
OPENEYE_Name	2-[[(1~{R})-1-(7-methyl-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(c2cc(cn3c2nc(cc3=O)N4CCOCC4)C)C
Canonical_SMILES	Cc1cc([C@H](Nc2ccccc2C(=O)O)C)c2n(c1)c(=O)cc(n2)N1CCOCC1
InChI	1/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,16,17,18,19,7,8,9,11,22,5,10,6,12,14,13,15,26,23,25,24,27,28,30,29/E:(7,8)(9,10)(28,29)/F:20,21,1,2,3,4,16,17,18,19,7,8,9,11,22,5,10,6,12,14,13,15,26,23,25,24,27,30,28,29/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;s7d9;d8;s10;s8;s5;;;s16;s17;s11;;s10s21;s12d13;s9s13s14;s12s16s17;s6s22;d14;d15;s18s19;s15;s1;s2;s3;s4;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s30;/rC:1.635,-5.8642,0;.635,-5.867,0;2.1376,-4.9996,0;.1325,-4.9964,0;1.6351,-4.1291,0;.63,-4.123,0;.0013,-1.0057,0;-3.4735,-.0022,0;-.8723,.5045,0;-.8697,-1.5068,0;;-3.4735,-1.0079,0;-1.7364,-1.0079,0;-2.6056,.5056,0;2.1378,-3.2646,0;-4.3345,-2.5092,0;-5.2041,-1.0078,0;-5.2043,-3.013,0;-6.0739,-1.5117,0;.8659,.5002,0;-1.8699,-3.2567,0;-.8699,-3.2568,0;-2.6056,-1.5057,0;-1.7377,-.0022,0;-4.3388,-1.5091,0;.1301,-3.2569,0;-2.6056,1.5056,0;3.1378,-3.2676,0;-6.0784,-2.5168,0;1.6404,-2.397,0;1.8849,-6.2972,0;.3855,-6.3003,0;2.6376,-5.0004,0;-.3675,-4.9978,0;.4343,-1.2558,0;-3.9072,.2465,0;-.8736,1.0045,0;-3.8424,-2.4207,0;-4.1624,-2.9786,0;-5.5257,-.625,0;-4.8825,-.625,0;-4.8816,-3.3949,0;-5.5236,-3.3977,0;-6.5666,-1.5973,0;-6.2447,-1.0417,0;.6158,.9332,0;1.116,.0673,0;1.2988,.7503,0;-1.87,-3.7567,0;-1.8698,-2.7567,0;-2.3699,-3.2566,0;-.87,-3.7568,0;.3801,-2.8239,0;1.8918,-1.9648,0;
Duplicates	DB14980
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14980.sdf