CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03957_p0_t1 (4249)

Formula C₂₅H₃₄Cl₂N₇O₂

MW 535.5

InChIKey SSSXBBASYYVGCI-VDVLFUHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 5.3716

PSA 153.98

MR 146.962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.60352

PM7_Total_Energy_ev -5952.18754

PM7_Electronic_Energy_ev -55737.82558

PM7_Dipole_Debye 20.79042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.331

PM7_LUMO_Energy_ev -3.29

PM7_COSMO_Area_square_ang 522.64

PM7_COSMO_Volue_cubic_ang 620.88

PM7_Electron_Affinity_ev 3.29

PM7_Ionization_Energy_ev 11.331

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 6.646363667454296

OPENEYE_Name [(1~{R})-1-cyclohexyl-2-[[2-[4-[5-(2,3-dichlorophenyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N

Canonical_SMILES O=C(N1CC[C@H](CC1)c1cc([nH]n1)c1cccc(c1Cl)Cl)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N

InChI 1/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/p+1/fC25H34Cl2N7O2/h30-31,33H,28-29H2/q+1

InChI_3D 1S/C25H34Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23,31H,1-3,5-6,9-12,14,28-29H2,(H,30,36)(H,32,33)/t23-/m1/s1

AuxInfo 1/1/N:13,14,15,1,16,17,2,3,18,19,20,21,4,24,22,23,5,6,9,8,10,7,25,11,12,35,36,29,30,31,32,26,27,28,33,34/E:(2,3)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4s5;s4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s10;s11s23;d9;s8s26;s10s20s21;s12;s12;s11s24;d12s25;d10;d11;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s27;s29;s29;s30;s30;s31;s32;/rC:1.0242,-5.3958,0;.9571,-4.398,0;1.9193,-5.8418,0;.8778,-2.3109,0;1.7936,-3.8405,0;2.7558,-5.2843,0;2.6971,-4.2808,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.866,3.5104,0;3.4641,4.0104,0;2.1214,-1.2698,0;2.4961,-2.2019,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;2.9641,4.8764,0;-.866,3.5104,0;2.5981,2.5104,0;3.6508,-5.7303,0;3.5293,-3.7262,0;.6082,-5.6731,0;.5086,-4.177,0;1.9507,-6.3408,0;.4137,-2.497,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;1.116,3.0774,0;.616,3.9434,0;3.8971,4.2604,0;2.9809,-2.3242,0;3.2141,7.0415,0;2.4641,6.6085,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;2.4641,4.8764,0;

Duplicates DB03957_p0_t1;DB03957_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.sdf

Formula	C₂₅H₃₄Cl₂N₇O₂
MW	535.5
InChIKey	SSSXBBASYYVGCI-VDVLFUHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	5.3716
PSA	153.98
MR	146.962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.60352
PM7_Total_Energy_ev	-5952.18754
PM7_Electronic_Energy_ev	-55737.82558
PM7_Dipole_Debye	20.79042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.331
PM7_LUMO_Energy_ev	-3.29
PM7_COSMO_Area_square_ang	522.64
PM7_COSMO_Volue_cubic_ang	620.88
PM7_Electron_Affinity_ev	3.29
PM7_Ionization_Energy_ev	11.331
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	6.646363667454296
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[4-[5-(2,3-dichlorophenyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N
Canonical_SMILES	O=C(N1CC[C@H](CC1)c1cc([nH]n1)c1cccc(c1Cl)Cl)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N
InChI	1/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/p+1/fC25H34Cl2N7O2/h30-31,33H,28-29H2/q+1
InChI_3D	1S/C25H34Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23,31H,1-3,5-6,9-12,14,28-29H2,(H,30,36)(H,32,33)/t23-/m1/s1
AuxInfo	1/1/N:13,14,15,1,16,17,2,3,18,19,20,21,4,24,22,23,5,6,9,8,10,7,25,11,12,35,36,29,30,31,32,26,27,28,33,34/E:(2,3)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4s5;s4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s10;s11s23;d9;s8s26;s10s20s21;s12;s12;s11s24;d12s25;d10;d11;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s27;s29;s29;s30;s30;s31;s32;/rC:1.0242,-5.3958,0;.9571,-4.398,0;1.9193,-5.8418,0;.8778,-2.3109,0;1.7936,-3.8405,0;2.7558,-5.2843,0;2.6971,-4.2808,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.866,3.5104,0;3.4641,4.0104,0;2.1214,-1.2698,0;2.4961,-2.2019,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;2.9641,4.8764,0;-.866,3.5104,0;2.5981,2.5104,0;3.6508,-5.7303,0;3.5293,-3.7262,0;.6082,-5.6731,0;.5086,-4.177,0;1.9507,-6.3408,0;.4137,-2.497,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;1.116,3.0774,0;.616,3.9434,0;3.8971,4.2604,0;2.9809,-2.3242,0;3.2141,7.0415,0;2.4641,6.6085,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;2.4641,4.8764,0;
Duplicates	DB03957_p0_t1;DB03957_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03957_p0_t1.sdf