CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187489_p7 (2529411)

Formula C₂₄H₂₄BrN₈O₂

MW 536.41

InChIKey GUEFRZZGCQAGLR-FYPHMGLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 4.1631

PSA 134.2

MR 139.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.43595

PM7_Total_Energy_ev -5563.91344

PM7_Electronic_Energy_ev -46656.93512

PM7_Dipole_Debye 19.55619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 504.2

PM7_COSMO_Volue_cubic_ang 561.31

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 5.825

PM7_Global_Hardness_ev 2.9125

PM7_Global_Softness_ev 0.34334763948497854

PM7_Chemical_Potential_ev -7.2255

PM7_Electronigativity_ev 7.2255

PM7_Back_Donation_Energy_ev -0.728125

PM7_Electrophilicity_ev 8.962721072961374

OPENEYE_Name (2~{S},4~{S})-~{N}-(4-bromophenyl)-4-[4-[3-(cyclopropanecarbonylamino)-1~{H}-indazol-6-yl]triazol-1-yl]pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(cc6)Br

Canonical_SMILES O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2NC(=O)C1CC1)Nc1ccc(cc1)Br

InChI 1/C24H23BrN8O2/c25-15-4-6-16(7-5-15)27-24(35)20-10-17(11-26-20)33-12-21(30-32-33)14-3-8-18-19(9-14)29-31-22(18)28-23(34)13-1-2-13/h3-9,12-13,17,20,26H,1-2,10-11H2,(H,27,35)(H2,28,29,31,34)/p+1/fC24H24BrN8O2/h26-29H/q+1

InChI_3D 1S/C24H23BrN8O2/c25-15-4-6-16(7-5-15)27-24(35)20-10-17(11-26-20)33-12-21(30-32-33)14-3-8-18-19(9-14)29-31-22(18)28-23(34)13-1-2-13/h3-9,12-13,17,20,26H,1-2,10-11H2,(H,27,35)(H2,28,29,31,34)/p+1/t17-,20-/m0/s1

AuxInfo 1/1/N:18,19,2,5,6,3,4,1,7,20,21,8,22,10,13,12,24,9,11,23,14,15,16,17,35,30,31,32,28,25,26,27,29,33,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2d7;s7d9;s3d4;s5d6;d8s10;s9;;;;s18;;;s16s18s19;s17s20;s20s21;s14;d15;d25;s11s26;s8s24s27;s21s23;s12s17;s15s16;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s30;s31;s32;s30;/rC:.868,-.4979,0;;-9.673,.8842,0;-8.5034,-.3973,0;-10.4155,.2065,0;-9.2458,-1.0749,0;.868,1.5137,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;3.9809,-1.4716,0;-7.029,.9504,0;5.2821,-2.284,0;4.9078,-3.2113,0;-5.1449,1.324,0;-4.1997,2.642,0;4.2899,-2.4227,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-7.9821,1.253,0;3.0028,-1.2637,0;4.6501,-.7285,0;-6.8145,-.0263,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-8.0266,-.5479,0;-10.8916,.3592,0;-9.1371,-1.563,0;.868,2.0137,0;-1.882,.6056,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;3.8486,-2.6577,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;

Duplicates CHEMBL5187489_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.sdf

Formula	C₂₄H₂₄BrN₈O₂
MW	536.41
InChIKey	GUEFRZZGCQAGLR-FYPHMGLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	4.1631
PSA	134.2
MR	139.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.43595
PM7_Total_Energy_ev	-5563.91344
PM7_Electronic_Energy_ev	-46656.93512
PM7_Dipole_Debye	19.55619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	504.2
PM7_COSMO_Volue_cubic_ang	561.31
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	5.825
PM7_Global_Hardness_ev	2.9125
PM7_Global_Softness_ev	0.34334763948497854
PM7_Chemical_Potential_ev	-7.2255
PM7_Electronigativity_ev	7.2255
PM7_Back_Donation_Energy_ev	-0.728125
PM7_Electrophilicity_ev	8.962721072961374
OPENEYE_Name	(2~{S},4~{S})-~{N}-(4-bromophenyl)-4-[4-[3-(cyclopropanecarbonylamino)-1~{H}-indazol-6-yl]triazol-1-yl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4cn(nn4)C5CC([NH2+]C5)C(=O)Nc6ccc(cc6)Br
Canonical_SMILES	O=C([C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2NC(=O)C1CC1)Nc1ccc(cc1)Br
InChI	1/C24H23BrN8O2/c25-15-4-6-16(7-5-15)27-24(35)20-10-17(11-26-20)33-12-21(30-32-33)14-3-8-18-19(9-14)29-31-22(18)28-23(34)13-1-2-13/h3-9,12-13,17,20,26H,1-2,10-11H2,(H,27,35)(H2,28,29,31,34)/p+1/fC24H24BrN8O2/h26-29H/q+1
InChI_3D	1S/C24H23BrN8O2/c25-15-4-6-16(7-5-15)27-24(35)20-10-17(11-26-20)33-12-21(30-32-33)14-3-8-18-19(9-14)29-31-22(18)28-23(34)13-1-2-13/h3-9,12-13,17,20,26H,1-2,10-11H2,(H,27,35)(H2,28,29,31,34)/p+1/t17-,20-/m0/s1
AuxInfo	1/1/N:18,19,2,5,6,3,4,1,7,20,21,8,22,10,13,12,24,9,11,23,14,15,16,17,35,30,31,32,28,25,26,27,29,33,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2d7;s7d9;s3d4;s5d6;d8s10;s9;;;;s18;;;s16s18s19;s17s20;s20s21;s14;d15;d25;s11s26;s8s24s27;s21s23;s12s17;s15s16;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s30;s31;s32;s30;/rC:.868,-.4979,0;;-9.673,.8842,0;-8.5034,-.3973,0;-10.4155,.2065,0;-9.2458,-1.0749,0;.868,1.5137,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;3.9809,-1.4716,0;-7.029,.9504,0;5.2821,-2.284,0;4.9078,-3.2113,0;-5.1449,1.324,0;-4.1997,2.642,0;4.2899,-2.4227,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-7.9821,1.253,0;3.0028,-1.2637,0;4.6501,-.7285,0;-6.8145,-.0263,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-8.0266,-.5479,0;-10.8916,.3592,0;-9.1371,-1.563,0;.868,2.0137,0;-1.882,.6056,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;3.8486,-2.6577,0;-6.111,2.4614,0;-4.0876,1.1521,0;2.8483,1.7923,0;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;
Duplicates	CHEMBL5187489_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187489_p7.sdf