CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193128_s0_p7 (2535592)

Formula C₂₇H₃₂N₅O₃

MW 474.58

InChIKey PZWSKESWDIFAFK-PYOHIBSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.2674

PSA 104.84

MR 149.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.29173

PM7_Total_Energy_ev -5556.78121

PM7_Electronic_Energy_ev -52805.69299

PM7_Dipole_Debye 15.74012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 476.34

PM7_COSMO_Volue_cubic_ang 577.33

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -7.4155

PM7_Electronigativity_ev 7.4155

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 7.338801581476044

OPENEYE_Name (3~{S},3~{a}~{S},7~{S},8~{S})-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-3,3~{a},4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)C3=NN4C(CC[NH2+]C4C3C(=O)N)C5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)[C@@H]1CC[NH2+][C@H]2N1N=C([C@H]2C(=O)N)c1ccc(cc1)Oc1ccccc1

InChI 1/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,24,27,29H,1,12-17H2,(H2,28,34)/p+1/fC27H32N5O3/h29H,28H2/q+1

InChI_3D 1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,24,27,29H,1,12-17H2,(H2,28,34)/p+1/t22-,24-,27-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,6,7,4,5,8,9,20,18,19,23,21,22,25,10,11,12,26,16,24,13,17,27,32,29,28,30,31,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;d14;s15;;;;;s18;s19;s20;s13s17;s18s19;s20s25;s24;d13;s23s27;s16s21s22;s26s27s28;s17;d16;d17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s32;s32;s29;/rC:9.1766,-2.7541,0;8.1766,-2.757,0;9.6791,-1.8894,0;4.7832,1.3698,0;4.7834,-.3652,0;7.6739,-1.8865,0;9.1764,-1.0189,0;5.7884,1.3698,0;5.7886,-.3652,0;4.2858,.5023,0;8.1713,-1.0131,0;6.2962,.5024,0;3.2858,.5022,0;2.8534,-6.3514,0;2.8541,-5.3514,0;1.9885,-4.8508,0;1.9822,2.9156,0;2.8578,-2.3385,0;1.1228,-2.3372,0;;2.857,-3.3437,0;1.122,-3.3424,0;0,1.0058,0;2.6938,1.3168,0;1.9906,-1.8404,0;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;1.9892,-3.8508,0;1.736,-.0013,0;2.57,3.7245,0;1.1221,-5.3502,0;.9876,3.0202,0;7.2962,.5024,0;9.4266,-3.1871,0;7.9272,-3.1904,0;10.1791,-1.8901,0;4.5326,1.8024,0;4.5327,-.7979,0;7.1739,-1.888,0;9.4277,-.5866,0;6.0371,1.8036,0;6.0373,-.7989,0;3.2862,-6.6017,0;2.4202,-6.6011,0;3.2873,-5.1017,0;3.0282,-1.8684,0;3.3502,-2.4252,0;.6302,-2.4232,0;.953,-1.867,0;-.1701,-.4702,0;-.4925,.0864,0;3.3493,-3.2563,0;3.0296,-3.813,0;.9488,-3.8115,0;.6299,-3.2543,0;-.4922,.918,0;-.1728,1.475,0;3.1268,1.5668,0;2.3119,-1.4573,0;.5468,-.8811,0;1.3023,.7571,0;.5459,1.8961,0;3.0673,3.6722,0;2.3667,4.1813,0;1.1901,1.8961,0;

Duplicates CHEMBL5193128_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.sdf

Formula	C₂₇H₃₂N₅O₃
MW	474.58
InChIKey	PZWSKESWDIFAFK-PYOHIBSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.2674
PSA	104.84
MR	149.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.29173
PM7_Total_Energy_ev	-5556.78121
PM7_Electronic_Energy_ev	-52805.69299
PM7_Dipole_Debye	15.74012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	476.34
PM7_COSMO_Volue_cubic_ang	577.33
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-7.4155
PM7_Electronigativity_ev	7.4155
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	7.338801581476044
OPENEYE_Name	(3~{S},3~{a}~{S},7~{S},8~{S})-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-3,3~{a},4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)C3=NN4C(CC[NH2+]C4C3C(=O)N)C5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)[C@@H]1CC[NH2+][C@H]2N1N=C([C@H]2C(=O)N)c1ccc(cc1)Oc1ccccc1
InChI	1/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,24,27,29H,1,12-17H2,(H2,28,34)/p+1/fC27H32N5O3/h29H,28H2/q+1
InChI_3D	1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,24,27,29H,1,12-17H2,(H2,28,34)/p+1/t22-,24-,27-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,6,7,4,5,8,9,20,18,19,23,21,22,25,10,11,12,26,16,24,13,17,27,32,29,28,30,31,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;d14;s15;;;;;s18;s19;s20;s13s17;s18s19;s20s25;s24;d13;s23s27;s16s21s22;s26s27s28;s17;d16;d17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s32;s32;s29;/rC:9.1766,-2.7541,0;8.1766,-2.757,0;9.6791,-1.8894,0;4.7832,1.3698,0;4.7834,-.3652,0;7.6739,-1.8865,0;9.1764,-1.0189,0;5.7884,1.3698,0;5.7886,-.3652,0;4.2858,.5023,0;8.1713,-1.0131,0;6.2962,.5024,0;3.2858,.5022,0;2.8534,-6.3514,0;2.8541,-5.3514,0;1.9885,-4.8508,0;1.9822,2.9156,0;2.8578,-2.3385,0;1.1228,-2.3372,0;;2.857,-3.3437,0;1.122,-3.3424,0;0,1.0058,0;2.6938,1.3168,0;1.9906,-1.8404,0;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;1.9892,-3.8508,0;1.736,-.0013,0;2.57,3.7245,0;1.1221,-5.3502,0;.9876,3.0202,0;7.2962,.5024,0;9.4266,-3.1871,0;7.9272,-3.1904,0;10.1791,-1.8901,0;4.5326,1.8024,0;4.5327,-.7979,0;7.1739,-1.888,0;9.4277,-.5866,0;6.0371,1.8036,0;6.0373,-.7989,0;3.2862,-6.6017,0;2.4202,-6.6011,0;3.2873,-5.1017,0;3.0282,-1.8684,0;3.3502,-2.4252,0;.6302,-2.4232,0;.953,-1.867,0;-.1701,-.4702,0;-.4925,.0864,0;3.3493,-3.2563,0;3.0296,-3.813,0;.9488,-3.8115,0;.6299,-3.2543,0;-.4922,.918,0;-.1728,1.475,0;3.1268,1.5668,0;2.3119,-1.4573,0;.5468,-.8811,0;1.3023,.7571,0;.5459,1.8961,0;3.0673,3.6722,0;2.3667,4.1813,0;1.1901,1.8961,0;
Duplicates	CHEMBL5193128_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193128_s0_p7.sdf