CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12887_p0 (10657)

Formula C₃₄H₄₄N₄O₄

MW 572.75

InChIKey NSQSAUGJQHDYNO-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.44

logP 5.0634

PSA 86.9

MR 172.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.09518

PM7_Total_Energy_ev -6696.43806

PM7_Electronic_Energy_ev -70501.75208

PM7_Dipole_Debye 4.16837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 595.04

PM7_COSMO_Volue_cubic_ang 723.97

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.184

PM7_Electronigativity_ev 4.184

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 2.232320326447335

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-5-[4-(morpholinomethyl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)CN5CCOCC5

Canonical_SMILES CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)CN1CCOCC1)C1CCOCC1

InChI 1/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)

AuxInfo 1/1/N:31,29,30,28,34,3,4,1,2,19,20,21,22,23,24,25,26,13,5,6,33,32,14,16,11,10,7,8,27,9,15,12,18,17,37,35,36,38,40,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;s5;s3d4;d9;d6s11;;s13;d14;d13;s15;s9;;;;;s19;s20;s21;s22;s19s20;s11;s14;s16;;s10;s15;s31;s16s17;s21s22s32;s18s33;s12s27s34;d17;d18;s23s24;s25s26;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:4.3193,-3.5063,0;6.0543,-3.5138,0;4.3149,-4.5115,0;6.0499,-4.519,0;4.3301,-1.5076,0;6.0653,-1.5125,0;5.1889,-3.0126,0;5.1933,-2.0126,0;4.3301,-.5075,0;5.1802,-5.023,0;5.2021,-.0075,0;6.0741,-.5074,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.0922,-1.6597,0;8.7975,.0501,0;4.3018,-7.5167,0;6.0368,-7.5242,0;10.0828,-1.489,0;9.7881,.2208,0;4.2974,-8.5219,0;6.0324,-8.5294,0;8.4546,-.8893,0;5.2021,.9926,0;0,-1,0;-1.735,2.0001,0;6.9474,1.9901,0;5.1758,-6.0229,0;1.7328,-.0038,0;6.9445,.9901,0;0,2.0104,0;5.1715,-7.0229,0;2.5981,-.505,0;6.9416,-.0099,0;1.735,2.0001,0;3.4663,.9937,0;10.4358,-.5479,0;5.1627,-9.0333,0;3.8877,-3.2538,0;6.488,-3.2651,0;3.8801,-4.7583,0;6.4825,-4.7696,0;3.8964,-1.7563,0;6.4968,-1.765,0;-1.3001,.2469,0;8.6577,-1.9072,0;9.2609,-2.1304,0;8.799,.5501,0;8.3053,.1379,0;4.1338,-7.0457,0;3.809,-7.6009,0;6.5289,-7.6127,0;6.209,-7.0548,0;10.0799,-1.989,0;10.5745,-1.5797,0;10.2211,.4708,0;9.618,.691,0;3.8056,-8.4319,0;4.1225,-8.9903,0;6.2032,-8.9993,0;6.525,-8.4438,0;8.1313,-1.2708,0;5.7021,.9926,0;5.2021,1.4926,0;4.7021,.9925,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;7.4474,1.9886,0;6.4474,1.9915,0;6.9488,2.4901,0;4.6758,-6.0208,0;5.6758,-6.0251,0;1.4822,-.4364,0;1.9834,.4289,0;6.4445,.9915,0;7.4445,.9886,0;0,2.5104,0;2.5974,-1.005,0;

Duplicates DB12887_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.sdf

Formula	C₃₄H₄₄N₄O₄
MW	572.75
InChIKey	NSQSAUGJQHDYNO-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.44
logP	5.0634
PSA	86.9
MR	172.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.09518
PM7_Total_Energy_ev	-6696.43806
PM7_Electronic_Energy_ev	-70501.75208
PM7_Dipole_Debye	4.16837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	595.04
PM7_COSMO_Volue_cubic_ang	723.97
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.184
PM7_Electronigativity_ev	4.184
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	2.232320326447335
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-5-[4-(morpholinomethyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)CN5CCOCC5
Canonical_SMILES	CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)CN1CCOCC1)C1CCOCC1
InChI	1/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
AuxInfo	1/1/N:31,29,30,28,34,3,4,1,2,19,20,21,22,23,24,25,26,13,5,6,33,32,14,16,11,10,7,8,27,9,15,12,18,17,37,35,36,38,40,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;s5;s3d4;d9;d6s11;;s13;d14;d13;s15;s9;;;;;s19;s20;s21;s22;s19s20;s11;s14;s16;;s10;s15;s31;s16s17;s21s22s32;s18s33;s12s27s34;d17;d18;s23s24;s25s26;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:4.3193,-3.5063,0;6.0543,-3.5138,0;4.3149,-4.5115,0;6.0499,-4.519,0;4.3301,-1.5076,0;6.0653,-1.5125,0;5.1889,-3.0126,0;5.1933,-2.0126,0;4.3301,-.5075,0;5.1802,-5.023,0;5.2021,-.0075,0;6.0741,-.5074,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.0922,-1.6597,0;8.7975,.0501,0;4.3018,-7.5167,0;6.0368,-7.5242,0;10.0828,-1.489,0;9.7881,.2208,0;4.2974,-8.5219,0;6.0324,-8.5294,0;8.4546,-.8893,0;5.2021,.9926,0;0,-1,0;-1.735,2.0001,0;6.9474,1.9901,0;5.1758,-6.0229,0;1.7328,-.0038,0;6.9445,.9901,0;0,2.0104,0;5.1715,-7.0229,0;2.5981,-.505,0;6.9416,-.0099,0;1.735,2.0001,0;3.4663,.9937,0;10.4358,-.5479,0;5.1627,-9.0333,0;3.8877,-3.2538,0;6.488,-3.2651,0;3.8801,-4.7583,0;6.4825,-4.7696,0;3.8964,-1.7563,0;6.4968,-1.765,0;-1.3001,.2469,0;8.6577,-1.9072,0;9.2609,-2.1304,0;8.799,.5501,0;8.3053,.1379,0;4.1338,-7.0457,0;3.809,-7.6009,0;6.5289,-7.6127,0;6.209,-7.0548,0;10.0799,-1.989,0;10.5745,-1.5797,0;10.2211,.4708,0;9.618,.691,0;3.8056,-8.4319,0;4.1225,-8.9903,0;6.2032,-8.9993,0;6.525,-8.4438,0;8.1313,-1.2708,0;5.7021,.9926,0;5.2021,1.4926,0;4.7021,.9925,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;7.4474,1.9886,0;6.4474,1.9915,0;6.9488,2.4901,0;4.6758,-6.0208,0;5.6758,-6.0251,0;1.4822,-.4364,0;1.9834,.4289,0;6.4445,.9915,0;7.4445,.9886,0;0,2.5104,0;2.5974,-1.005,0;
Duplicates	DB12887_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12887_p0.sdf