CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185580_s0 (2527373)

Formula C₂₇H₂₂N₂O

MW 390.48

InChIKey OEIQOIWQUKHBIG-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 83.82285

PM7_Total_Energy_ev -4279.39621

PM7_Electronic_Energy_ev -36971.05133

PM7_Dipole_Debye 3.87276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 413.92

PM7_COSMO_Volue_cubic_ang 480.67

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.1854879058979457

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

SMILES c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4cccc5c4cccc5

Canonical_SMILES CC(=O)N1N=C(C[C@@H]1c1ccc(cc1)c1ccccc1)c1cccc2c1cccc2

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

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

AuxInfo 1/0/N:27,1,4,5,2,3,6,10,11,7,9,8,14,12,13,15,16,25,24,19,20,17,22,18,21,23,26,28,29,30/E:(3,4)(8,9)(14,15)(16,17)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;s6;d12;s13;d7s9;d8s17;d10s11;s12d13s19;d14s18;s15d16;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;4.5812,-.5,0;3.9889,.3128,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;1.7718,-2.5447,0;4.173,-1.4134,0;2.9884,.212,0;2.7708,-2.4367,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1805,-1.7312,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1774,-1.5231,0;2.5861,-.7095,0;-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;5.0785,-.4477,0;4.1929,.7693,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;1.5691,-3.0018,0;4.4676,-1.8174,0;2.694,.6161,0;3.0653,-2.8407,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6833,-1.7841,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;.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 CHEMBL5185580_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.sdf

Formula	C₂₇H₂₂N₂O
MW	390.48
InChIKey	OEIQOIWQUKHBIG-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	83.82285
PM7_Total_Energy_ev	-4279.39621
PM7_Electronic_Energy_ev	-36971.05133
PM7_Dipole_Debye	3.87276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	413.92
PM7_COSMO_Volue_cubic_ang	480.67
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.1854879058979457
OPENEYE_Name	1-[(3~{R})-5-(1-naphthyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1ccc(cc1)c2ccc(cc2)C3CC(=NN3C(=O)C)c4cccc5c4cccc5
Canonical_SMILES	CC(=O)N1N=C(C[C@@H]1c1ccc(cc1)c1ccccc1)c1cccc2c1cccc2
InChI	1/C27H22N2O/c1-19(30)29-27(23-16-14-21(15-17-23)20-8-3-2-4-9-20)18-26(28-29)25-13-7-11-22-10-5-6-12-24(22)25/h2-17,27H,18H2,1H3
InChI_3D	1S/C27H22N2O/c1-19(30)29-27(23-16-14-21(15-17-23)20-8-3-2-4-9-20)18-26(28-29)25-13-7-11-22-10-5-6-12-24(22)25/h2-17,27H,18H2,1H3/t27-/m1/s1
AuxInfo	1/0/N:27,1,4,5,2,3,6,10,11,7,9,8,14,12,13,15,16,25,24,19,20,17,22,18,21,23,26,28,29,30/E:(3,4)(8,9)(14,15)(16,17)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;s6;d12;s13;d7s9;d8s17;d10s11;s12d13s19;d14s18;s15d16;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;4.5812,-.5,0;3.9889,.3128,0;-6.3913,-.8036,0;-5.6866,-2.3891,0;1.7718,-2.5447,0;4.173,-1.4134,0;2.9884,.212,0;2.7708,-2.4367,0;-5.4728,-.3953,0;-4.7681,-1.9808,0;-3.6405,.4192,0;-2.9357,-1.1663,0;1.1805,-1.7312,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1774,-1.5231,0;2.5861,-.7095,0;-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;5.0785,-.4477,0;4.1929,.7693,0;-6.7961,-.5101,0;-5.7399,-2.8862,0;1.5691,-3.0018,0;4.4676,-1.8174,0;2.694,.6161,0;3.0653,-2.8407,0;-5.4217,.1021,0;-4.3646,-2.2761,0;-4.0452,.7127,0;-2.989,-1.6634,0;.6833,-1.7841,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;.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	CHEMBL5185580_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185580_s0.sdf