CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185435_s0 (2527220)

Formula C₂₅H₂₄BrN₃O₄

MW 510.39

InChIKey NVQOZDJQUXFRSG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.73

logP 5.8271

PSA 84.14

MR 137.144

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.36696

PM7_Total_Energy_ev -5355.46037

PM7_Electronic_Energy_ev -45535.0828

PM7_Dipole_Debye 7.6731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 476.1

PM7_COSMO_Volue_cubic_ang 548.72

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.8533601021566404

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-(3-furyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate

SMILES c1cc(ccc1C2=NN(C(C2)c3ccoc3)C(=O)c4ccc(cc4)Br)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1cocc1)C(=O)c1ccc(cc1)Br

InChI 1/C25H24BrN3O4/c1-25(2,3)33-24(31)27-20-10-6-16(7-11-20)21-14-22(18-12-13-32-15-18)29(28-21)23(30)17-4-8-19(26)9-5-17/h4-13,15,22H,14H2,1-3H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H24BrN3O4/c1-25(2,3)33-24(31)27-20-10-6-16(7-11-20)21-14-22(18-12-13-32-15-18)29(28-21)23(30)17-4-8-19(26)9-5-17/h4-13,15,22H,14H2,1-3H3,(H,27,31)/t22-/m0/s1

AuxInfo 1/1/N:22,23,24,3,4,1,2,7,8,5,6,9,10,20,11,12,13,14,16,15,17,21,18,19,25,33,28,26,27,29,30,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s9d11;s5d6;s7d8;s12;s13;;s17;s14s20;;;;s22s23s24;d17;s18s21s26;s15s19;d18;d19;s10s11;s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;1.3601,4.0439,0;2.2299,2.5427,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.1133,-.7388,0;-3.1079,-.8413,0;-2.7721,.7433,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;3.5338,-4.9701,0;-3.5185,.071,0;1.9524,-4.2637,0;3.9693,4.5531,0;2.7859,-.2467,0;.6804,-1.7726,0;.9263,4.2927,0;2.2299,2.0427,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.2276,5.0479,0;3.5323,2.796,0;-1.779,-1.1106,0;-3.3575,-1.2746,0;-2.824,1.2406,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;

Duplicates CHEMBL5185435_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.sdf

Formula	C₂₅H₂₄BrN₃O₄
MW	510.39
InChIKey	NVQOZDJQUXFRSG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.73
logP	5.8271
PSA	84.14
MR	137.144
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.36696
PM7_Total_Energy_ev	-5355.46037
PM7_Electronic_Energy_ev	-45535.0828
PM7_Dipole_Debye	7.6731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	476.1
PM7_COSMO_Volue_cubic_ang	548.72
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.8533601021566404
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-bromobenzoyl)-3-(3-furyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1cc(ccc1C2=NN(C(C2)c3ccoc3)C(=O)c4ccc(cc4)Br)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1cocc1)C(=O)c1ccc(cc1)Br
InChI	1/C25H24BrN3O4/c1-25(2,3)33-24(31)27-20-10-6-16(7-11-20)21-14-22(18-12-13-32-15-18)29(28-21)23(30)17-4-8-19(26)9-5-17/h4-13,15,22H,14H2,1-3H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H24BrN3O4/c1-25(2,3)33-24(31)27-20-10-6-16(7-11-20)21-14-22(18-12-13-32-15-18)29(28-21)23(30)17-4-8-19(26)9-5-17/h4-13,15,22H,14H2,1-3H3,(H,27,31)/t22-/m0/s1
AuxInfo	1/1/N:22,23,24,3,4,1,2,7,8,5,6,9,10,20,11,12,13,14,16,15,17,21,18,19,25,33,28,26,27,29,30,31,32/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s9d11;s5d6;s7d8;s12;s13;;s17;s14s20;;;;s22s23s24;d17;s18s21s26;s15s19;d18;d19;s10s11;s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;1.3601,4.0439,0;2.2299,2.5427,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.1133,-.7388,0;-3.1079,-.8413,0;-2.7721,.7433,0;1.5883,-.8097,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;-.3675,3.0413,0;3.5338,-4.9701,0;-3.5185,.071,0;1.9524,-4.2637,0;3.9693,4.5531,0;2.7859,-.2467,0;.6804,-1.7726,0;.9263,4.2927,0;2.2299,2.0427,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.2276,5.0479,0;3.5323,2.796,0;-1.779,-1.1106,0;-3.3575,-1.2746,0;-2.824,1.2406,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;
Duplicates	CHEMBL5185435_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185435_s0.sdf