CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188451_p7 (2530432)

Formula C₂₉H₃₃FN₅O₂

MW 502.61

InChIKey RSWNEOWVTGJWBS-JJAJDXBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

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 1

XLogP3 0

XLogP 3.5

logP 4.7352

PSA 71.79

MR 148.999

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.43891

PM7_Total_Energy_ev -5987.17161

PM7_Electronic_Energy_ev -59360.6119

PM7_Dipole_Debye 8.93143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.56

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 490.96

PM7_COSMO_Volue_cubic_ang 606.68

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 10.56

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -7.14

PM7_Electronigativity_ev 7.14

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 7.453157894736842

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

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

Canonical_SMILES COc1ccc(cc1)N1Cc2c(C)nc(nc2[C@]2(C1=O)CC[N@H+](C2)Cc1ccccc1F)NCC1CC1

InChI 1/C29H32FN5O2/c1-19-24-17-35(22-9-11-23(37-2)12-10-22)27(36)29(26(24)33-28(32-19)31-15-20-7-8-20)13-14-34(18-29)16-21-5-3-4-6-25(21)30/h3-6,9-12,20H,7-8,13-18H2,1-2H3,(H,31,32,33)/p+1/fC29H33FN5O2/h31,34H/q+1

InChI_3D 1S/C29H32FN5O2/c1-19-24-17-35(22-9-11-23(37-2)12-10-22)27(36)29(26(24)33-28(32-19)31-15-20-7-8-20)13-14-34(18-29)16-21-5-3-4-6-25(21)30/h3-6,9-12,20H,7-8,13-18H2,1-2H3,(H,31,32,33)/p+1/t29-/m0/s1

AuxInfo 1/1/N:26,27,1,2,3,8,19,20,4,5,6,7,21,22,29,28,18,23,15,24,10,11,12,9,13,14,17,16,25,37,34,31,30,33,32,35,36/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;;;s9;;s19;;s21;;s19s20;s14s17s21s23;s15;;s10;s24;s14d16;d15s16;s11s17s18;s22s23s28;s16s29;d17;s12s27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s33;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;4.3291,-1.5266,0;5.2074,-.0303,0;5.196,-2.0354,0;6.0743,-.5391,0;3.439,7.1878,0;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;.8635,-.5043,0;.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;.8567,-1.5043,0;6.9283,-3.0504,0;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;1.3095,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;3.894,-1.7728,0;5.2103,.4697,0;5.191,-2.5354,0;6.5084,-.291,0;3.8954,7.3918,0;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;.3567,-1.5009,0;.8533,-2.0043,0;1.3567,-1.5077,0;6.4283,-3.0469,0;6.9247,-3.5504,0;7.4282,-3.054,0;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 CHEMBL5188451_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.sdf

Formula	C₂₉H₃₃FN₅O₂
MW	502.61
InChIKey	RSWNEOWVTGJWBS-JJAJDXBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
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	1
XLogP3	0
XLogP	3.5
logP	4.7352
PSA	71.79
MR	148.999
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.43891
PM7_Total_Energy_ev	-5987.17161
PM7_Electronic_Energy_ev	-59360.6119
PM7_Dipole_Debye	8.93143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.56
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	490.96
PM7_COSMO_Volue_cubic_ang	606.68
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	10.56
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-7.14
PM7_Electronigativity_ev	7.14
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	7.453157894736842
OPENEYE_Name	(1'~{R},8~{S})-2-(cyclopropylmethylamino)-1'-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-7-one
SMILES	c1ccc(c(c1)C[NH+]2CCC3(C2)c4c(c(nc(n4)NCC5CC5)C)CN(C3=O)c6ccc(cc6)OC)F
Canonical_SMILES	COc1ccc(cc1)N1Cc2c(C)nc(nc2[C@]2(C1=O)CC[N@H+](C2)Cc1ccccc1F)NCC1CC1
InChI	1/C29H32FN5O2/c1-19-24-17-35(22-9-11-23(37-2)12-10-22)27(36)29(26(24)33-28(32-19)31-15-20-7-8-20)13-14-34(18-29)16-21-5-3-4-6-25(21)30/h3-6,9-12,20H,7-8,13-18H2,1-2H3,(H,31,32,33)/p+1/fC29H33FN5O2/h31,34H/q+1
InChI_3D	1S/C29H32FN5O2/c1-19-24-17-35(22-9-11-23(37-2)12-10-22)27(36)29(26(24)33-28(32-19)31-15-20-7-8-20)13-14-34(18-29)16-21-5-3-4-6-25(21)30/h3-6,9-12,20H,7-8,13-18H2,1-2H3,(H,31,32,33)/p+1/t29-/m0/s1
AuxInfo	1/1/N:26,27,1,2,3,8,19,20,4,5,6,7,21,22,29,28,18,23,15,24,10,11,12,9,13,14,17,16,25,37,34,31,30,33,32,35,36/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;;;s9;;s19;;s21;;s19s20;s14s17s21s23;s15;;s10;s24;s14d16;d15s16;s11s17s18;s22s23s28;s16s29;d17;s12s27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s33;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;4.3291,-1.5266,0;5.2074,-.0303,0;5.196,-2.0354,0;6.0743,-.5391,0;3.439,7.1878,0;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;.8635,-.5043,0;.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;.8567,-1.5043,0;6.9283,-3.0504,0;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;1.3095,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;3.894,-1.7728,0;5.2103,.4697,0;5.191,-2.5354,0;6.5084,-.291,0;3.8954,7.3918,0;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;.3567,-1.5009,0;.8533,-2.0043,0;1.3567,-1.5077,0;6.4283,-3.0469,0;6.9247,-3.5504,0;7.4282,-3.054,0;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	CHEMBL5188451_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188451_p7.sdf