CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07608_p7 (7082)

Formula C₂₄H₂₃ClN₅O₂

MW 448.93

InChIKey JDGOPNUGILVNJZ-OVKWHNAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.9689

PSA 114.52

MR 127.697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.93663

PM7_Total_Energy_ev -5038.78375

PM7_Electronic_Energy_ev -42762.43976

PM7_Dipole_Debye 33.42868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.991

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 465.12

PM7_COSMO_Volue_cubic_ang 520.04

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 9.991

PM7_Energy_Gap_ev 5.951

PM7_Global_Hardness_ev 2.9755

PM7_Global_Softness_ev 0.33607797008906065

PM7_Chemical_Potential_ev -7.0155

PM7_Electronigativity_ev 7.0155

PM7_Back_Donation_Energy_ev -0.743875

PM7_Electrophilicity_ev 8.270415098302806

OPENEYE_Name [(3~{S})-4-[(3-benzamido-1~{H}-indazol-5-yl)amino]-3-(3-chlorophenyl)-4-oxo-butyl]ammonium

SMILES c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)C(c4cccc(c4)Cl)CC[NH3+]

Canonical_SMILES [NH3+]CC[C@@H](c1cccc(c1)Cl)C(=O)Nc1ccc2c(c1)c(n[nH]2)NC(=O)c1ccccc1

InChI 1/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/p+1/fC24H23ClN5O2/h26-29H/q+1

InChI_3D 1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,9,8,22,23,12,11,14,15,18,17,24,13,16,19,20,21,32,27,28,29,26,25,30,31/E:(2,3)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;s11;d5s6;s7d12;s8d13;s9d11;d10s12;s13;s14;;;s22;s15s21s22;d19;s16s25;s23;s17s21;s19s20;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s26;s27;s27;s28;s29;s27;/rC:4.911,-4.3347,0;3.9323,-4.1296,0;5.5824,-3.5935,0;-5.8467,-1.3807,0;3.6217,-3.1736,0;5.2718,-2.6375,0;-4.9792,-.8832,0;.868,1.5137,0;0,1.0058,0;-5.8467,-2.3859,0;.868,-.4979,0;-4.1117,-2.386,0;1.736,-.0013,0;4.2899,-2.4227,0;-4.1117,-1.3808,0;1.736,1.0058,0;;-4.9793,-2.8936,0;2.6938,-.3126,0;3.9809,-1.4716,0;-1.732,-.0024,0;-3.0986,.3617,0;-3.5998,1.227,0;-2.5974,-.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-4.101,2.0923,0;-.8653,-.5012,0;3.0028,-1.2637,0;4.6501,-.7285,0;-1.7335,.9976,0;-4.9793,-3.8936,0;5.0655,-4.8103,0;3.5982,-4.5017,0;6.0713,-3.6982,0;-6.2793,-1.13,0;3.1323,-3.0711,0;5.6075,-2.267,0;-4.9791,-.3832,0;.868,2.0137,0;-.4337,1.2545,0;-6.2805,-2.6346,0;.8677,-.9979,0;-3.678,-2.6347,0;-3.5312,.1111,0;-2.6659,.6123,0;-4.0325,.9764,0;-3.1671,1.4776,0;-2.3468,-.9363,0;2.8483,1.7923,0;-4.5337,1.8417,0;-3.6684,2.3429,0;-.8646,-1.0012,0;2.6682,-1.6352,0;-4.3516,2.525,0;

Duplicates DB07608_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.sdf

Formula	C₂₄H₂₃ClN₅O₂
MW	448.93
InChIKey	JDGOPNUGILVNJZ-OVKWHNAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.9689
PSA	114.52
MR	127.697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.93663
PM7_Total_Energy_ev	-5038.78375
PM7_Electronic_Energy_ev	-42762.43976
PM7_Dipole_Debye	33.42868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.991
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	465.12
PM7_COSMO_Volue_cubic_ang	520.04
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	9.991
PM7_Energy_Gap_ev	5.951
PM7_Global_Hardness_ev	2.9755
PM7_Global_Softness_ev	0.33607797008906065
PM7_Chemical_Potential_ev	-7.0155
PM7_Electronigativity_ev	7.0155
PM7_Back_Donation_Energy_ev	-0.743875
PM7_Electrophilicity_ev	8.270415098302806
OPENEYE_Name	[(3~{S})-4-[(3-benzamido-1~{H}-indazol-5-yl)amino]-3-(3-chlorophenyl)-4-oxo-butyl]ammonium
SMILES	c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)C(c4cccc(c4)Cl)CC[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](c1cccc(c1)Cl)C(=O)Nc1ccc2c(c1)c(n[nH]2)NC(=O)c1ccccc1
InChI	1/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/p+1/fC24H23ClN5O2/h26-29H/q+1
InChI_3D	1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,9,8,22,23,12,11,14,15,18,17,24,13,16,19,20,21,32,27,28,29,26,25,30,31/E:(2,3)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;s11;d5s6;s7d12;s8d13;s9d11;d10s12;s13;s14;;;s22;s15s21s22;d19;s16s25;s23;s17s21;s19s20;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s26;s27;s27;s28;s29;s27;/rC:4.911,-4.3347,0;3.9323,-4.1296,0;5.5824,-3.5935,0;-5.8467,-1.3807,0;3.6217,-3.1736,0;5.2718,-2.6375,0;-4.9792,-.8832,0;.868,1.5137,0;0,1.0058,0;-5.8467,-2.3859,0;.868,-.4979,0;-4.1117,-2.386,0;1.736,-.0013,0;4.2899,-2.4227,0;-4.1117,-1.3808,0;1.736,1.0058,0;;-4.9793,-2.8936,0;2.6938,-.3126,0;3.9809,-1.4716,0;-1.732,-.0024,0;-3.0986,.3617,0;-3.5998,1.227,0;-2.5974,-.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-4.101,2.0923,0;-.8653,-.5012,0;3.0028,-1.2637,0;4.6501,-.7285,0;-1.7335,.9976,0;-4.9793,-3.8936,0;5.0655,-4.8103,0;3.5982,-4.5017,0;6.0713,-3.6982,0;-6.2793,-1.13,0;3.1323,-3.0711,0;5.6075,-2.267,0;-4.9791,-.3832,0;.868,2.0137,0;-.4337,1.2545,0;-6.2805,-2.6346,0;.8677,-.9979,0;-3.678,-2.6347,0;-3.5312,.1111,0;-2.6659,.6123,0;-4.0325,.9764,0;-3.1671,1.4776,0;-2.3468,-.9363,0;2.8483,1.7923,0;-4.5337,1.8417,0;-3.6684,2.3429,0;-.8646,-1.0012,0;2.6682,-1.6352,0;-4.3516,2.525,0;
Duplicates	DB07608_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p7.sdf