CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199652_p0 (2542638)

Formula C₃₂H₃₁FN₆O

MW 534.64

InChIKey PQUDAZVAENEODK-ZYMSVLFVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.4079

PSA 69.19

MR 166.291

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.94723

PM7_Total_Energy_ev -6224.89004

PM7_Electronic_Energy_ev -58978.37653

PM7_Dipole_Debye 7.04576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 536.07

PM7_COSMO_Volue_cubic_ang 638.95

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 2.9831530441196192

OPENEYE_Name 6-fluoro-2-[4-[[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1ccc(cc1)n2c(cc(n2)C)N3CCN(CC3)Cc4ccc(cc4)c5c6c7c(cc(cc7[nH]5)F)C(=O)NCC6

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCN(CC1)c1cc(nn1c1ccccc1)C

InChI 1/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40)/f/h34H

InChI_3D 1S/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40)

AuxInfo 1/1/N:31,1,2,3,8,9,6,7,4,5,25,26,29,30,27,28,12,10,11,32,22,17,14,20,19,16,15,18,23,13,21,24,40,36,34,33,38,37,35,39/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;s4d5;d10s13;s13;s6d7;s11d13;d8s9;s10d11;s14d16;s12;d12;s15;s16;s25;;;s27;s28;s22;s17;d22;s18s21;s19s23s33;s24s26;s23s27s28;s29s30s32;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s34;s36;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;3.5572,-.5623,0;4.0937,-2.2122,0;.3674,9.7939,0;1.8674,8.9279,0;.0565,-2.0853,0;.3674,8.0618,0;.8674,5.523,0;-.1326,8.9279,0;.0584,7.1108,0;.8674,3.5126,0;1.3674,8.0618,0;3.3426,-1.5442,0;1.3674,9.7939,0;.8674,6.523,0;.3668,-3.0358,0;.8674,-1.4976,0;-1.1214,9.0769,0;-.9535,6.8362,0;-1.7798,7.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2223,-3.8439,0;.8674,2.5126,0;1.3672,-3.0405,0;1.6764,7.1108,0;1.6784,-2.0853,0;-1.8545,8.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,10.0325,0;1.8674,10.6599,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;3.1866,-.2267,0;3.9913,-2.7016,0;.1174,10.2269,0;2.3674,8.9279,0;-.4191,-1.9308,0;-.7035,6.4032,0;-1.32,6.4961,0;-1.9624,6.9341,0;-2.2742,7.4741,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1817,-4.1385,0;-.6263,-3.5494,0;-.5168,-4.2479,0;1.3674,2.5126,0;.3674,2.5126,0;2.1519,6.9563,0;-2.3199,8.5794,0;

Duplicates CHEMBL5199652_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.sdf

Formula	C₃₂H₃₁FN₆O
MW	534.64
InChIKey	PQUDAZVAENEODK-ZYMSVLFVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.4079
PSA	69.19
MR	166.291
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.94723
PM7_Total_Energy_ev	-6224.89004
PM7_Electronic_Energy_ev	-58978.37653
PM7_Dipole_Debye	7.04576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	536.07
PM7_COSMO_Volue_cubic_ang	638.95
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	2.9831530441196192
OPENEYE_Name	6-fluoro-2-[4-[[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1ccc(cc1)n2c(cc(n2)C)N3CCN(CC3)Cc4ccc(cc4)c5c6c7c(cc(cc7[nH]5)F)C(=O)NCC6
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCN(CC1)c1cc(nn1c1ccccc1)C
InChI	1/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40)/f/h34H
InChI_3D	1S/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40)
AuxInfo	1/1/N:31,1,2,3,8,9,6,7,4,5,25,26,29,30,27,28,12,10,11,32,22,17,14,20,19,16,15,18,23,13,21,24,40,36,34,33,38,37,35,39/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;s4d5;d10s13;s13;s6d7;s11d13;d8s9;s10d11;s14d16;s12;d12;s15;s16;s25;;;s27;s28;s22;s17;d22;s18s21;s19s23s33;s24s26;s23s27s28;s29s30s32;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s34;s36;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;3.5572,-.5623,0;4.0937,-2.2122,0;.3674,9.7939,0;1.8674,8.9279,0;.0565,-2.0853,0;.3674,8.0618,0;.8674,5.523,0;-.1326,8.9279,0;.0584,7.1108,0;.8674,3.5126,0;1.3674,8.0618,0;3.3426,-1.5442,0;1.3674,9.7939,0;.8674,6.523,0;.3668,-3.0358,0;.8674,-1.4976,0;-1.1214,9.0769,0;-.9535,6.8362,0;-1.7798,7.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2223,-3.8439,0;.8674,2.5126,0;1.3672,-3.0405,0;1.6764,7.1108,0;1.6784,-2.0853,0;-1.8545,8.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,10.0325,0;1.8674,10.6599,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;3.1866,-.2267,0;3.9913,-2.7016,0;.1174,10.2269,0;2.3674,8.9279,0;-.4191,-1.9308,0;-.7035,6.4032,0;-1.32,6.4961,0;-1.9624,6.9341,0;-2.2742,7.4741,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1817,-4.1385,0;-.6263,-3.5494,0;-.5168,-4.2479,0;1.3674,2.5126,0;.3674,2.5126,0;2.1519,6.9563,0;-2.3199,8.5794,0;
Duplicates	CHEMBL5199652_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.sdf