CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199652_p7 (2542639)

Formula C₃₂H₃₂FN₆O

MW 535.64

InChIKey PQUDAZVAENEODK-TYYFJJGWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.6221

PSA 70.39

MR 167.254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.58595

PM7_Total_Energy_ev -6231.93117

PM7_Electronic_Energy_ev -59646.27094

PM7_Dipole_Debye 18.19813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 537.01

PM7_COSMO_Volue_cubic_ang 645.49

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -7.46

PM7_Electronigativity_ev 7.46

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 8.532904017172646

OPENEYE_Name 6-fluoro-2-[4-[[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-ium-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)N3CC[NH+](CC3)Cc4ccc(cc4)c5c6c7c(cc(cc7[nH]5)F)C(=O)NCC6

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[NH+]1CCN(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)/p+1/fC32H32FN6O/h34,37H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;3.5572,-.5623,0;4.0937,-2.2122,0;-5.3335,8.0976,0;-3.6284,8.4017,0;.0565,-2.0853,0;-4.2176,6.773,0;-2.1995,5.1534,0;-5.158,7.1132,0;-3.8412,5.8465,0;-.9043,3.6158,0;-3.4528,7.4172,0;3.3426,-1.5442,0;-4.5687,8.7419,0;-2.8438,5.9182,0;.3668,-3.0358,0;.8674,-1.4976,0;-6.0103,6.5901,0;-4.4382,4.9846,0;-5.4331,4.8831,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2223,-3.8439,0;-.2601,2.851,0;1.3672,-3.0405,0;-2.6038,6.8889,0;1.6784,-2.0853,0;-6.1327,5.5976,0;.8674,-.4976,0;.8674,1.5126,0;-6.8513,7.131,0;-4.7443,9.7264,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;3.1866,-.2267,0;3.9913,-2.7016,0;-5.8037,8.2678,0;-3.246,8.7238,0;-.4191,-1.9308,0;-3.9681,4.8145,0;-4.4995,4.4883,0;-5.2729,4.4094,0;-5.8592,4.6216,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.1405,7.0771,0;-6.6063,5.4375,0;1.1895,1.895,0;

Duplicates CHEMBL5199652_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.sdf

Formula	C₃₂H₃₂FN₆O
MW	535.64
InChIKey	PQUDAZVAENEODK-TYYFJJGWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.6221
PSA	70.39
MR	167.254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.58595
PM7_Total_Energy_ev	-6231.93117
PM7_Electronic_Energy_ev	-59646.27094
PM7_Dipole_Debye	18.19813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	537.01
PM7_COSMO_Volue_cubic_ang	645.49
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-7.46
PM7_Electronigativity_ev	7.46
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	8.532904017172646
OPENEYE_Name	6-fluoro-2-[4-[[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-ium-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)N3CC[NH+](CC3)Cc4ccc(cc4)c5c6c7c(cc(cc7[nH]5)F)C(=O)NCC6
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[NH+]1CCN(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)/p+1/fC32H32FN6O/h34,37H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;-1.8949,3.4452,0;3.5572,-.5623,0;4.0937,-2.2122,0;-5.3335,8.0976,0;-3.6284,8.4017,0;.0565,-2.0853,0;-4.2176,6.773,0;-2.1995,5.1534,0;-5.158,7.1132,0;-3.8412,5.8465,0;-.9043,3.6158,0;-3.4528,7.4172,0;3.3426,-1.5442,0;-4.5687,8.7419,0;-2.8438,5.9182,0;.3668,-3.0358,0;.8674,-1.4976,0;-6.0103,6.5901,0;-4.4382,4.9846,0;-5.4331,4.8831,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2223,-3.8439,0;-.2601,2.851,0;1.3672,-3.0405,0;-2.6038,6.8889,0;1.6784,-2.0853,0;-6.1327,5.5976,0;.8674,-.4976,0;.8674,1.5126,0;-6.8513,7.131,0;-4.7443,9.7264,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;-2.0664,2.9755,0;3.1866,-.2267,0;3.9913,-2.7016,0;-5.8037,8.2678,0;-3.246,8.7238,0;-.4191,-1.9308,0;-3.9681,4.8145,0;-4.4995,4.4883,0;-5.2729,4.4094,0;-5.8592,4.6216,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.1405,7.0771,0;-6.6063,5.4375,0;1.1895,1.895,0;
Duplicates	CHEMBL5199652_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p7.sdf