CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196666_p7 (2539482)

Formula C₂₈H₃₁FN₅O₂

MW 488.59

InChIKey PSYXVUGESXGAMG-FVHYYIHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.4268

PSA 71.79

MR 144.033

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.26269

PM7_Total_Energy_ev -5836.92689

PM7_Electronic_Energy_ev -56790.68302

PM7_Dipole_Debye 8.14882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 472.42

PM7_COSMO_Volue_cubic_ang 585.64

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -7.159

PM7_Electronigativity_ev 7.159

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 7.44931409883721

OPENEYE_Name (1'~{S},8~{R})-2-(cyclopropylmethylamino)-1'-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-7-one

SMILES c1ccc(c(c1)C[NH+]2CCC3(C2)c4c(cnc(n4)NCC5CC5)CN(C3=O)c6ccc(cc6)OC)F

Canonical_SMILES COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CC[N@@H+](C2)Cc1ccccc1F)NCC1CC1

InChI 1/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/p+1/fC28H31FN5O2/h30,33H/q+1

InChI_3D 1S/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/p+1/t28-/m1/s1

AuxInfo 1/1/N:26,1,2,3,8,19,20,4,5,6,7,21,22,28,9,27,18,23,24,11,10,12,13,14,15,17,16,25,36,33,29,30,32,31,34,35/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s4d5;s6d7;d8s11;s10;;;s10;;s19;;s21;;s19s20;s15s17s21s23;;s11;s24;s9d16;d15s16;s12s17s18;s22s23s27;s16s28;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s28;s28;s33;s32;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;3.439,7.1878,0;.8635,-.5043,0;1.7367,-.0102,0;2.4171,5.7856,0;4.3392,-.5266,0;6.073,-1.5443,0;3.3383,6.1877,0;1.7426,.9968,0;.0051,1.0055,0;3.4826,.9866,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;2.3082,4.7916,0;-1.7269,1.0101,0;;.8736,1.5067,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;4.1465,5.5987,0;1.3096,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;3.8954,7.3918,0;.8601,-1.0043,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;1.629,3.1581,0;

Duplicates CHEMBL5196666_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.sdf

Formula	C₂₈H₃₁FN₅O₂
MW	488.59
InChIKey	PSYXVUGESXGAMG-FVHYYIHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.4268
PSA	71.79
MR	144.033
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.26269
PM7_Total_Energy_ev	-5836.92689
PM7_Electronic_Energy_ev	-56790.68302
PM7_Dipole_Debye	8.14882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	472.42
PM7_COSMO_Volue_cubic_ang	585.64
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-7.159
PM7_Electronigativity_ev	7.159
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	7.44931409883721
OPENEYE_Name	(1'~{S},8~{R})-2-(cyclopropylmethylamino)-1'-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-7-one
SMILES	c1ccc(c(c1)C[NH+]2CCC3(C2)c4c(cnc(n4)NCC5CC5)CN(C3=O)c6ccc(cc6)OC)F
Canonical_SMILES	COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CC[N@@H+](C2)Cc1ccccc1F)NCC1CC1
InChI	1/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/p+1/fC28H31FN5O2/h30,33H/q+1
InChI_3D	1S/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/p+1/t28-/m1/s1
AuxInfo	1/1/N:26,1,2,3,8,19,20,4,5,6,7,21,22,28,9,27,18,23,24,11,10,12,13,14,15,17,16,25,36,33,29,30,32,31,34,35/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s4d5;s6d7;d8s11;s10;;;s10;;s19;;s21;;s19s20;s15s17s21s23;;s11;s24;s9d16;d15s16;s12s17s18;s22s23s27;s16s28;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s28;s28;s33;s32;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;3.439,7.1878,0;.8635,-.5043,0;1.7367,-.0102,0;2.4171,5.7856,0;4.3392,-.5266,0;6.073,-1.5443,0;3.3383,6.1877,0;1.7426,.9968,0;.0051,1.0055,0;3.4826,.9866,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;2.3082,4.7916,0;-1.7269,1.0101,0;;.8736,1.5067,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;4.1465,5.5987,0;1.3096,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;3.8954,7.3918,0;.8601,-1.0043,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;1.629,3.1581,0;
Duplicates	CHEMBL5196666_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p7.sdf