CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07608_p0 (7081)

Formula C₂₄H₂₂ClN₅O₂

MW 447.92

InChIKey JDGOPNUGILVNJZ-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.386

PSA 112.9

MR 126.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.0554

PM7_Total_Energy_ev -5032.04692

PM7_Electronic_Energy_ev -42392.80796

PM7_Dipole_Debye 5.58731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 461.02

PM7_COSMO_Volue_cubic_ang 516.85

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.6943757410090896

OPENEYE_Name ~{N}-[5-[[(2~{S})-4-amino-2-(3-chlorophenyl)butanoyl]amino]-1~{H}-indazol-3-yl]benzamide

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

Canonical_SMILES NCC[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)/f/h27-29H

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)/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:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.911,-4.3347,0;3.9323,-4.1296,0;5.5824,-3.5935,0;-4.9786,-2.8795,0;3.6217,-3.1736,0;5.2718,-2.6375,0;-4.111,-2.382,0;.868,1.5137,0;0,1.0058,0;-4.9786,-3.8847,0;.868,-.4979,0;-3.2436,-3.8848,0;1.736,-.0013,0;4.2899,-2.4227,0;-3.2436,-2.8795,0;1.736,1.0058,0;;-4.1111,-4.3924,0;2.6938,-.3126,0;3.9809,-1.4716,0;-.8639,-1.5012,0;-1.228,-2.8677,0;-.7268,-3.7331,0;-1.7292,-2.0024,0;3.2858,.5022,0;2.6938,1.3168,0;-.2256,-4.5984,0;-.8653,-.5012,0;3.0028,-1.2637,0;4.6501,-.7285,0;.0028,-2,0;-4.1112,-5.3924,0;5.0655,-4.8103,0;3.5982,-4.5017,0;6.0713,-3.6982,0;-5.4112,-2.6288,0;3.1323,-3.0711,0;5.6075,-2.267,0;-4.111,-1.882,0;.868,2.0137,0;-.4337,1.2545,0;-5.4124,-4.1334,0;.8677,-.9979,0;-2.8099,-4.1335,0;-.7954,-2.6171,0;-1.6607,-3.1184,0;-1.1595,-3.9837,0;-.2942,-3.4825,0;-1.9799,-1.5698,0;2.8483,1.7923,0;-.475,-5.0318,0;.2744,-4.5977,0;-1.2987,-.2518,0;2.6682,-1.6352,0;

Duplicates DB07608_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.sdf

Formula	C₂₄H₂₂ClN₅O₂
MW	447.92
InChIKey	JDGOPNUGILVNJZ-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.386
PSA	112.9
MR	126.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.0554
PM7_Total_Energy_ev	-5032.04692
PM7_Electronic_Energy_ev	-42392.80796
PM7_Dipole_Debye	5.58731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	461.02
PM7_COSMO_Volue_cubic_ang	516.85
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.6943757410090896
OPENEYE_Name	~{N}-[5-[[(2~{S})-4-amino-2-(3-chlorophenyl)butanoyl]amino]-1~{H}-indazol-3-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)C(c4cccc(c4)Cl)CCN
Canonical_SMILES	NCC[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)/f/h27-29H
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)/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:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.911,-4.3347,0;3.9323,-4.1296,0;5.5824,-3.5935,0;-4.9786,-2.8795,0;3.6217,-3.1736,0;5.2718,-2.6375,0;-4.111,-2.382,0;.868,1.5137,0;0,1.0058,0;-4.9786,-3.8847,0;.868,-.4979,0;-3.2436,-3.8848,0;1.736,-.0013,0;4.2899,-2.4227,0;-3.2436,-2.8795,0;1.736,1.0058,0;;-4.1111,-4.3924,0;2.6938,-.3126,0;3.9809,-1.4716,0;-.8639,-1.5012,0;-1.228,-2.8677,0;-.7268,-3.7331,0;-1.7292,-2.0024,0;3.2858,.5022,0;2.6938,1.3168,0;-.2256,-4.5984,0;-.8653,-.5012,0;3.0028,-1.2637,0;4.6501,-.7285,0;.0028,-2,0;-4.1112,-5.3924,0;5.0655,-4.8103,0;3.5982,-4.5017,0;6.0713,-3.6982,0;-5.4112,-2.6288,0;3.1323,-3.0711,0;5.6075,-2.267,0;-4.111,-1.882,0;.868,2.0137,0;-.4337,1.2545,0;-5.4124,-4.1334,0;.8677,-.9979,0;-2.8099,-4.1335,0;-.7954,-2.6171,0;-1.6607,-3.1184,0;-1.1595,-3.9837,0;-.2942,-3.4825,0;-1.9799,-1.5698,0;2.8483,1.7923,0;-.475,-5.0318,0;.2744,-4.5977,0;-1.2987,-.2518,0;2.6682,-1.6352,0;
Duplicates	DB07608_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07608_p0.sdf