CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17096_s0_p7 (13333)

Formula C₂₅H₂₇ClN₅O₃

MW 480.97

InChIKey AWSRDDSRQUJMAJ-UNJZCWFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.65698

PSA 120.48

MR 138.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.25986

PM7_Total_Energy_ev -5512.48761

PM7_Electronic_Energy_ev -50841.79904

PM7_Dipole_Debye 16.3625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -4.387

PM7_COSMO_Area_square_ang 461.95

PM7_COSMO_Volue_cubic_ang 563.2

PM7_Electron_Affinity_ev 4.387

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -8.1775

PM7_Electronigativity_ev 8.1775

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 8.820934738161192

OPENEYE_Name [(4~{S})-4-[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]-4-methyl-1-[(2~{S},4~{S})-2-methyltetrahydropyran-4-yl]-6-oxo-hexahydropyrimidin-2-ylidene]ammonium

SMILES C(#N)c1cccc(c1)C(=O)Nc2cccc(c2Cl)C3(CC(=O)N(C(=[NH2+])N3)C4CCOC(C4)C)C

Canonical_SMILES N#Cc1cccc(c1)C(=O)Nc1cccc(c1Cl)[C@@]1(C)NC(=[NH2])N(C(=O)C1)[C@H]1CCO[C@H](C1)C

InChI 1/C25H26ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18H,9-11,13H2,1-2H3,(H2,28,30)(H,29,33)/p+1/fC25H27ClN5O3/h29-30H,28H2/q+1

InChI_3D 1S/C25H27ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18,30H,9-11,13,28H2,1-2H3,(H,29,33)/t15-,18-,25-/m0/s1

AuxInfo 1/1/N:24,25,2,3,4,5,6,7,18,20,19,8,17,1,22,9,10,21,11,12,14,13,16,15,23,34,26,27,30,28,29,31,32,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s1s4d8;d5s8;s6;d7;d11s12;;;s10;s14;;;s18;s18s19;s19;s11s17;s22;s23;t1;d15;s15s23;s14s15s21;s12s16;d14;d16;s20s22;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s27;s28;s30;s27;/rC:3.4083,-6.9201,0;.7913,-7.3254,0;-1.888,-2.4293,0;1.7758,-7.5011,0;.4522,-6.3791,0;-1.2458,-1.6627,0;-1.5506,-3.3707,0;2.0855,-5.7939,0;2.4246,-6.7401,0;1.0976,-5.6086,0;-.2562,-1.8392,0;-.561,-3.5472,0;.0912,-2.7824,0;0,1.0051,0;1.7348,1.0051,0;.7603,-4.6672,0;;-.1171,3.087,0;1.2131,4.201,0;-.7625,3.8577,0;.8674,3.2626,0;.5677,4.9716,0;.8674,-.4976,0;-.0228,6.619,0;1.5095,-1.2642,0;4.392,-7.1001,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;-.2237,-4.4886,0;-.8675,1.5026,0;1.4069,-3.9043,0;-.4234,4.8039,0;1.0756,-2.958,0;.4686,-7.7073,0;-2.3802,-2.3415,0;1.9445,-7.9718,0;-.04,-6.2913,0;-1.4166,-1.1927,0;-1.8733,-3.7526,0;2.41,-5.4134,0;-.1701,-.4702,0;-.4925,.0864,0;.0544,2.6174,0;-.5501,2.837,0;1.5352,4.5834,0;1.6454,3.9497,0;-1.0835,3.4744,0;-1.1962,4.1064,0;1.3596,3.1748,0;1.0014,5.2204,0;-.4935,6.4503,0;.4479,6.7877,0;-.1915,7.0897,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;3.2543,2.3757,0;2.1675,-.2506,0;-.5469,-4.87,0;3.6852,1.6245,0;

Duplicates DB17096_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.sdf

Formula	C₂₅H₂₇ClN₅O₃
MW	480.97
InChIKey	AWSRDDSRQUJMAJ-UNJZCWFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.65698
PSA	120.48
MR	138.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.25986
PM7_Total_Energy_ev	-5512.48761
PM7_Electronic_Energy_ev	-50841.79904
PM7_Dipole_Debye	16.3625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-4.387
PM7_COSMO_Area_square_ang	461.95
PM7_COSMO_Volue_cubic_ang	563.2
PM7_Electron_Affinity_ev	4.387
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-8.1775
PM7_Electronigativity_ev	8.1775
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	8.820934738161192
OPENEYE_Name	[(4~{S})-4-[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]-4-methyl-1-[(2~{S},4~{S})-2-methyltetrahydropyran-4-yl]-6-oxo-hexahydropyrimidin-2-ylidene]ammonium
SMILES	C(#N)c1cccc(c1)C(=O)Nc2cccc(c2Cl)C3(CC(=O)N(C(=[NH2+])N3)C4CCOC(C4)C)C
Canonical_SMILES	N#Cc1cccc(c1)C(=O)Nc1cccc(c1Cl)[C@@]1(C)NC(=[NH2])N(C(=O)C1)[C@H]1CCO[C@H](C1)C
InChI	1/C25H26ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18H,9-11,13H2,1-2H3,(H2,28,30)(H,29,33)/p+1/fC25H27ClN5O3/h29-30H,28H2/q+1
InChI_3D	1S/C25H27ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18,30H,9-11,13,28H2,1-2H3,(H,29,33)/t15-,18-,25-/m0/s1
AuxInfo	1/1/N:24,25,2,3,4,5,6,7,18,20,19,8,17,1,22,9,10,21,11,12,14,13,16,15,23,34,26,27,30,28,29,31,32,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s1s4d8;d5s8;s6;d7;d11s12;;;s10;s14;;;s18;s18s19;s19;s11s17;s22;s23;t1;d15;s15s23;s14s15s21;s12s16;d14;d16;s20s22;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s27;s28;s30;s27;/rC:3.4083,-6.9201,0;.7913,-7.3254,0;-1.888,-2.4293,0;1.7758,-7.5011,0;.4522,-6.3791,0;-1.2458,-1.6627,0;-1.5506,-3.3707,0;2.0855,-5.7939,0;2.4246,-6.7401,0;1.0976,-5.6086,0;-.2562,-1.8392,0;-.561,-3.5472,0;.0912,-2.7824,0;0,1.0051,0;1.7348,1.0051,0;.7603,-4.6672,0;;-.1171,3.087,0;1.2131,4.201,0;-.7625,3.8577,0;.8674,3.2626,0;.5677,4.9716,0;.8674,-.4976,0;-.0228,6.619,0;1.5095,-1.2642,0;4.392,-7.1001,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;-.2237,-4.4886,0;-.8675,1.5026,0;1.4069,-3.9043,0;-.4234,4.8039,0;1.0756,-2.958,0;.4686,-7.7073,0;-2.3802,-2.3415,0;1.9445,-7.9718,0;-.04,-6.2913,0;-1.4166,-1.1927,0;-1.8733,-3.7526,0;2.41,-5.4134,0;-.1701,-.4702,0;-.4925,.0864,0;.0544,2.6174,0;-.5501,2.837,0;1.5352,4.5834,0;1.6454,3.9497,0;-1.0835,3.4744,0;-1.1962,4.1064,0;1.3596,3.1748,0;1.0014,5.2204,0;-.4935,6.4503,0;.4479,6.7877,0;-.1915,7.0897,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;3.2543,2.3757,0;2.1675,-.2506,0;-.5469,-4.87,0;3.6852,1.6245,0;
Duplicates	DB17096_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17096_s0_p7.sdf