CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187436_s0 (2529351)

Formula C₂₇H₂₂N₂O

MW 390.48

InChIKey VMACFTQBTNAOOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 5.5779

PSA 32.67

MR 129.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.54131

PM7_Total_Energy_ev -4279.50358

PM7_Electronic_Energy_ev -36078.57218

PM7_Dipole_Debye 4.08773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 420.91

PM7_COSMO_Volue_cubic_ang 481.25

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.161103099907858

OPENEYE_Name 1-[(3~{R})-5-(2-naphthyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

SMILES c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccc5ccccc5c4

Canonical_SMILES CC(=O)N1N=C(C[C@@H]1c1ccc(cc1)c1ccccc1)c1ccc2c(c1)cccc2

InChI 1/C27H22N2O/c1-19(30)29-27(23-14-11-22(12-15-23)20-7-3-2-4-8-20)18-26(28-29)25-16-13-21-9-5-6-10-24(21)17-25/h2-17,27H,18H2,1H3

InChI_3D 1S/C27H22N2O/c1-19(30)29-27(23-14-11-22(12-15-23)20-7-3-2-4-8-20)18-26(28-29)25-16-13-21-9-5-6-10-24(21)17-25/h2-17,27H,18H2,1H3/t27-/m1/s1

AuxInfo 1/0/N:27,1,4,5,2,3,9,10,6,7,11,12,8,14,15,13,16,25,24,19,17,20,22,18,21,23,26,28,29,30/E:(3,4)(7,8)(11,12)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d8;d11;s12;;d6s8;d7s16s17;d9s10;s11d12s19;s13d16;s14d15;s21;;s23;s22s25;s24;d23;s24s26s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s27;s27;s27;/rC:-6.4936,-1.7984,0;2.9488,-4.1609,0;1.9485,-4.2645,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;3.3545,-3.2463,0;1.3539,-3.4536,0;3.1767,-1.5195,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5885,-.7048,0;-2.7219,.8275,0;-2.0172,-.758,0;1.1764,-1.7294,0;2.7698,-2.433,0;1.7696,-2.5379,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-6.9505,-2.0015,0;3.2427,-4.5654,0;1.7458,-4.7216,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;3.8519,-3.1949,0;.8566,-3.5051,0;3.6741,-1.468,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7926,-.2483,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;.6792,-1.7822,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;

Duplicates CHEMBL5187436_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.sdf

Formula	C₂₇H₂₂N₂O
MW	390.48
InChIKey	VMACFTQBTNAOOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	5.5779
PSA	32.67
MR	129.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.54131
PM7_Total_Energy_ev	-4279.50358
PM7_Electronic_Energy_ev	-36078.57218
PM7_Dipole_Debye	4.08773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	420.91
PM7_COSMO_Volue_cubic_ang	481.25
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.161103099907858
OPENEYE_Name	1-[(3~{R})-5-(2-naphthyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4ccc5ccccc5c4
Canonical_SMILES	CC(=O)N1N=C(C[C@@H]1c1ccc(cc1)c1ccccc1)c1ccc2c(c1)cccc2
InChI	1/C27H22N2O/c1-19(30)29-27(23-14-11-22(12-15-23)20-7-3-2-4-8-20)18-26(28-29)25-16-13-21-9-5-6-10-24(21)17-25/h2-17,27H,18H2,1H3
InChI_3D	1S/C27H22N2O/c1-19(30)29-27(23-14-11-22(12-15-23)20-7-3-2-4-8-20)18-26(28-29)25-16-13-21-9-5-6-10-24(21)17-25/h2-17,27H,18H2,1H3/t27-/m1/s1
AuxInfo	1/0/N:27,1,4,5,2,3,9,10,6,7,11,12,8,14,15,13,16,25,24,19,17,20,22,18,21,23,26,28,29,30/E:(3,4)(7,8)(11,12)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d8;d11;s12;;d6s8;d7s16s17;d9s10;s11d12s19;s13d16;s14d15;s21;;s23;s22s25;s24;d23;s24s26s28;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s27;s27;s27;/rC:-6.4936,-1.7984,0;2.9488,-4.1609,0;1.9485,-4.2645,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;3.3545,-3.2463,0;1.3539,-3.4536,0;3.1767,-1.5195,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5885,-.7048,0;-2.7219,.8275,0;-2.0172,-.758,0;1.1764,-1.7294,0;2.7698,-2.433,0;1.7696,-2.5379,0;-4.6565,-.9818,0;-3.7427,-.5756,0;1.5883,-.8097,0;-1.9056,.241,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;-6.9505,-2.0015,0;3.2427,-4.5654,0;1.7458,-4.7216,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;3.8519,-3.1949,0;.8566,-3.5051,0;3.6741,-1.468,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7926,-.2483,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;.6792,-1.7822,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;
Duplicates	CHEMBL5187436_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187436_s0.sdf