CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193713_s0 (2536244)

Formula C₃₃H₃₀BrN₃O₃

MW 596.52

InChIKey YGEHSDZIGZIGQT-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

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 9.49

logP 7.6278

PSA 71

MR 169.365

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.16949

PM7_Total_Energy_ev -6124.06672

PM7_Electronic_Energy_ev -60902.09705

PM7_Dipole_Debye 7.56595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 546.35

PM7_COSMO_Volue_cubic_ang 668.56

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.788796579967488

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

SMILES c1ccc(cc1)C2C(=NN(C2c3ccccc3)C(=O)c4ccc(cc4)Br)c5ccc(cc5)NC(=O)OC(C)(C)C

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

InChI 1/C33H30BrN3O3/c1-33(2,3)40-32(39)35-27-20-16-23(17-21-27)29-28(22-10-6-4-7-11-22)30(24-12-8-5-9-13-24)37(36-29)31(38)25-14-18-26(34)19-15-25/h4-21,28,30H,1-3H3,(H,35,39)/f/h35H

InChI_3D 1S/C33H30BrN3O3/c1-33(2,3)40-32(39)35-27-20-16-23(17-21-27)29-28(22-10-6-4-7-11-22)30(24-12-8-5-9-13-24)37(36-29)31(38)25-14-18-26(34)19-15-25/h4-21,28,30H,1-3H3,(H,35,39)/t28-,30-/m1/s1

AuxInfo 1/1/N:30,31,32,1,2,3,4,5,6,11,12,13,14,9,10,7,8,17,18,15,16,21,19,22,20,24,23,28,25,29,26,27,33,40,36,34,35,37,38,39/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;d11s12;d13s14;s15d16;s17d18;s19;s20;;s21s25;s22s28;;;;s30s31s32;d25;s26s29s34;s23s27;d26;d27;s27s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:.3121,-2.9942,0;-3.7427,-.5756,0;-.6023,-2.5893,0;1.1233,-2.4094,0;-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;-.7065,-1.5895,0;1.0191,-1.4097,0;-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;.1037,-.9946,0;-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;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;.3639,-3.4915,0;-4.1996,-.7787,0;-1.0067,-2.8834,0;1.5796,-2.6139,0;-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;-1.1637,-1.3871,0;1.4247,-1.1173,0;-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;-.4893,-.1031,0;-.5571,1.3845,0;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 CHEMBL5193713_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.sdf

Formula	C₃₃H₃₀BrN₃O₃
MW	596.52
InChIKey	YGEHSDZIGZIGQT-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
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	9.49
logP	7.6278
PSA	71
MR	169.365
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.16949
PM7_Total_Energy_ev	-6124.06672
PM7_Electronic_Energy_ev	-60902.09705
PM7_Dipole_Debye	7.56595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	546.35
PM7_COSMO_Volue_cubic_ang	668.56
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.788796579967488
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S},4~{S})-2-(4-bromobenzoyl)-3,4-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2C(=NN(C2c3ccccc3)C(=O)c4ccc(cc4)Br)c5ccc(cc5)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)Br
InChI	1/C33H30BrN3O3/c1-33(2,3)40-32(39)35-27-20-16-23(17-21-27)29-28(22-10-6-4-7-11-22)30(24-12-8-5-9-13-24)37(36-29)31(38)25-14-18-26(34)19-15-25/h4-21,28,30H,1-3H3,(H,35,39)/f/h35H
InChI_3D	1S/C33H30BrN3O3/c1-33(2,3)40-32(39)35-27-20-16-23(17-21-27)29-28(22-10-6-4-7-11-22)30(24-12-8-5-9-13-24)37(36-29)31(38)25-14-18-26(34)19-15-25/h4-21,28,30H,1-3H3,(H,35,39)/t28-,30-/m1/s1
AuxInfo	1/1/N:30,31,32,1,2,3,4,5,6,11,12,13,14,9,10,7,8,17,18,15,16,21,19,22,20,24,23,28,25,29,26,27,33,40,36,34,35,37,38,39/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d6;d7;s8;d9;s10;s7d8;s9d10;d11s12;d13s14;s15d16;s17d18;s19;s20;;s21s25;s22s28;;;;s30s31s32;d25;s26s29s34;s23s27;d26;d27;s27s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:.3121,-2.9942,0;-3.7427,-.5756,0;-.6023,-2.5893,0;1.1233,-2.4094,0;-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;-.7065,-1.5895,0;1.0191,-1.4097,0;-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;.1037,-.9946,0;-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;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;.3639,-3.4915,0;-4.1996,-.7787,0;-1.0067,-2.8834,0;1.5796,-2.6139,0;-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;-1.1637,-1.3871,0;1.4247,-1.1173,0;-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;-.4893,-.1031,0;-.5571,1.3845,0;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	CHEMBL5193713_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193713_s0.sdf