CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196944_s0 (2539792)

Formula C₂₈H₂₈BrN₃O₃

MW 534.45

InChIKey CHMLWFYJUQYHRB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.2

logP 6.4801

PSA 71

MR 149.685

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.85573

PM7_Total_Energy_ev -5483.52263

PM7_Electronic_Energy_ev -50011.10714

PM7_Dipole_Debye 7.54401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 503.95

PM7_COSMO_Volue_cubic_ang 593.26

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.777134796919637

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

SMILES c1ccc(cc1)C2C(C(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)NC(=O)OC(C)(C)C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H]([C@@H]1C)c1ccccc1)C(=O)c1ccc(cc1)Br

InChI 1/C28H28BrN3O3/c1-18-24(19-12-16-23(17-13-19)30-27(34)35-28(2,3)4)31-32(25(18)20-8-6-5-7-9-20)26(33)21-10-14-22(29)15-11-21/h5-18,25H,1-4H3,(H,30,34)/f/h30H

InChI_3D 1S/C28H28BrN3O3/c1-18-24(19-12-16-23(17-13-19)30-27(34)35-28(2,3)4)31-32(25(18)20-8-6-5-7-9-20)26(33)21-10-14-22(29)15-11-21/h5-18,25H,1-4H3,(H,30,34)/t18-,25+/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,8,9,6,7,4,5,12,13,10,11,23,14,16,15,18,17,19,22,20,21,28,35,31,29,30,32,33,34/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;s15;;s16;s19s22;s23;;;;s25s26s27;d19;s20s22s29;s17s21;d20;d21;s21s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.0228,-1.3108,0;1.6179,-2.3289,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.2299,4.5479,0;3.0997,3.0466,0;2.0284,-1.417,0;1.3645,3.0439,0;-1.9056,.241,0;3.2081,-3.0449,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;3.3871,-4.7677,0;-.3065,.9518,0;;.1037,-.9946,0;1.5768,-6.6971,0;2.8977,-6.1919,0;1.0716,-5.3762,0;1.9846,-5.7841,0;1.3133,.9518,0;.5008,1.5426,0;3.7949,-3.8546,0;-.3675,3.0413,0;3.9739,-5.5774,0;2.3925,-4.871,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.226,-.854,0;1.1205,-2.3799,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;4.1098,-2.0716,0;2.0025,-3.5988,0;2.2276,5.0479,0;3.5323,2.796,0;-.5571,1.3845,0;-.4893,-.1031,0;.601,-.9428,0;.1555,-1.4919,0;-.3936,-1.0464,0;2.0333,-6.901,0;1.3729,-7.1536,0;1.1203,-6.4932,0;2.6938,-6.6484,0;3.1016,-5.7354,0;3.3542,-6.3958,0;1.2755,-4.9197,0;.8676,-5.8327,0;.615,-5.1723,0;4.2923,-3.803,0;

Duplicates CHEMBL5196944_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.sdf

Formula	C₂₈H₂₈BrN₃O₃
MW	534.45
InChIKey	CHMLWFYJUQYHRB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.2
logP	6.4801
PSA	71
MR	149.685
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.85573
PM7_Total_Energy_ev	-5483.52263
PM7_Electronic_Energy_ev	-50011.10714
PM7_Dipole_Debye	7.54401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	503.95
PM7_COSMO_Volue_cubic_ang	593.26
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.777134796919637
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S},4~{S})-2-(4-bromobenzoyl)-4-methyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2C(C(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)NC(=O)OC(C)(C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H]([C@@H]1C)c1ccccc1)C(=O)c1ccc(cc1)Br
InChI	1/C28H28BrN3O3/c1-18-24(19-12-16-23(17-13-19)30-27(34)35-28(2,3)4)31-32(25(18)20-8-6-5-7-9-20)26(33)21-10-14-22(29)15-11-21/h5-18,25H,1-4H3,(H,30,34)/f/h30H
InChI_3D	1S/C28H28BrN3O3/c1-18-24(19-12-16-23(17-13-19)30-27(34)35-28(2,3)4)31-32(25(18)20-8-6-5-7-9-20)26(33)21-10-14-22(29)15-11-21/h5-18,25H,1-4H3,(H,30,34)/t18-,25+/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,8,9,6,7,4,5,12,13,10,11,23,14,16,15,18,17,19,22,20,21,28,35,31,29,30,32,33,34/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;s14;s15;;s16;s19s22;s23;;;;s25s26s27;d19;s20s22s29;s17s21;d20;d21;s21s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;3.0228,-1.3108,0;1.6179,-2.3289,0;1.3601,4.0439,0;2.2299,2.5427,0;-2.7219,.8275,0;-2.0172,-.758,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.2299,4.5479,0;3.0997,3.0466,0;2.0284,-1.417,0;1.3645,3.0439,0;-1.9056,.241,0;3.2081,-3.0449,0;3.1041,4.0518,0;1.0015,0,0;.4993,2.5426,0;3.3871,-4.7677,0;-.3065,.9518,0;;.1037,-.9946,0;1.5768,-6.6971,0;2.8977,-6.1919,0;1.0716,-5.3762,0;1.9846,-5.7841,0;1.3133,.9518,0;.5008,1.5426,0;3.7949,-3.8546,0;-.3675,3.0413,0;3.9739,-5.5774,0;2.3925,-4.871,0;3.9693,4.5531,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;3.226,-.854,0;1.1205,-2.3799,0;.9263,4.2927,0;2.2299,2.0427,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;4.1098,-2.0716,0;2.0025,-3.5988,0;2.2276,5.0479,0;3.5323,2.796,0;-.5571,1.3845,0;-.4893,-.1031,0;.601,-.9428,0;.1555,-1.4919,0;-.3936,-1.0464,0;2.0333,-6.901,0;1.3729,-7.1536,0;1.1203,-6.4932,0;2.6938,-6.6484,0;3.1016,-5.7354,0;3.3542,-6.3958,0;1.2755,-4.9197,0;.8676,-5.8327,0;.615,-5.1723,0;4.2923,-3.803,0;
Duplicates	CHEMBL5196944_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196944_s0.sdf