CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194472 (2537083)

Formula C₂₇H₃₃N₅O₃

MW 475.59

InChIKey VPLWSGGNMOIHSS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.0165

PSA 81.51

MR 142.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.02092

PM7_Total_Energy_ev -5577.81106

PM7_Electronic_Energy_ev -52160.12433

PM7_Dipole_Debye 6.91149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 497.14

PM7_COSMO_Volue_cubic_ang 580.79

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.0335

PM7_Electronigativity_ev 4.0335

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 1.9370308667698535

OPENEYE_Name (2~{R})-2-(3,5-dimethoxyphenyl)-1-[(2~{S})-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

SMILES c1c(c(nc2c1CCC3(N2)CCN(C3)C(=O)C(c4cc(cc(c4)OC)OC)C)C)c5cnn(c5)C

Canonical_SMILES COc1cc(OC)cc(c1)[C@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1cnn(c1)C)C)C

InChI 1/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/f/h30H

InChI_3D 1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1

AuxInfo 1/1/N:23,22,24,25,26,16,17,18,19,2,3,1,4,5,6,20,27,13,9,10,8,11,12,7,14,15,21,28,29,31,30,32,33,34,35/E:(4,5)(10,11)(22,23)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s5d6s7;s1;d2s3;s2d4;d3s4;s7;d9;;s9;s16;;s18;;s17s18s20;s13;;;;;s10s15s23;d5;d13s14;s6s24s28;s14s21;s15s19s20;d15;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:-.1833,-1.7223,0;-5.7027,-7.5572,0;-4.8393,-9.0623,0;-6.5743,-9.0575,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-.7722,-2.5306,0;-4.8365,-8.0571,0;-6.5715,-8.0523,0;-5.7082,-9.5676,0;-1.5832,-.7024,0;-1.7665,-2.4247,0;-2.4532,-6.6852,0;-.3666,-3.4446,0;-.9555,-4.2529,0;-2.9498,-4.1457,0;-3.2601,-5.0964,0;-1.6421,-5.0985,0;-1.9498,-4.1471,0;-1.9888,.2117,0;-2.821,-8.0508,0;2.2648,1.2595,0;-7.4312,-6.5487,0;-4.8463,-11.07,0;-3.3199,-7.1841,0;.5008,1.5426,0;-2.1721,-1.5107,0;1.3133,.9518,0;-2.3554,-3.233,0;-2.4519,-5.6852,0;-1.5878,-7.1864,0;-7.4355,-7.5487,0;-5.711,-10.5676,0;.3139,-1.7752,0;-5.7013,-7.0572,0;-4.4063,-9.3122,0;-7.0088,-9.305,0;-.7821,1.1061,0;1.2949,-.4049,0;.0483,-3.1656,0;-.0198,-3.8048,0;-.5064,-4.4727,0;-1.0939,-4.7333,0;-3.4388,-4.0411,0;-2.8969,-3.6486,0;-3.5107,-5.5291,0;-3.7166,-4.8924,0;-1.185,-4.8958,0;-1.3926,-5.5319,0;-2.4458,.0089,0;-1.5317,.4144,0;-2.1915,.6687,0;-3.2543,-8.3002,0;-2.3877,-7.8014,0;-2.5716,-8.4841,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-7.9312,-6.5466,0;-6.9312,-6.5508,0;-7.4291,-6.0487,0;-4.5952,-10.6377,0;-5.0975,-11.5023,0;-4.414,-11.3212,0;-3.5693,-6.7508,0;-2.8526,-3.1801,0;

Duplicates CHEMBL5194472

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.sdf

Formula	C₂₇H₃₃N₅O₃
MW	475.59
InChIKey	VPLWSGGNMOIHSS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.0165
PSA	81.51
MR	142.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.02092
PM7_Total_Energy_ev	-5577.81106
PM7_Electronic_Energy_ev	-52160.12433
PM7_Dipole_Debye	6.91149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	497.14
PM7_COSMO_Volue_cubic_ang	580.79
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.0335
PM7_Electronigativity_ev	4.0335
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	1.9370308667698535
OPENEYE_Name	(2~{R})-2-(3,5-dimethoxyphenyl)-1-[(2~{S})-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILES	c1c(c(nc2c1CCC3(N2)CCN(C3)C(=O)C(c4cc(cc(c4)OC)OC)C)C)c5cnn(c5)C
Canonical_SMILES	COc1cc(OC)cc(c1)[C@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1cnn(c1)C)C)C
InChI	1/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/f/h30H
InChI_3D	1S/C27H33N5O3/c1-17(20-10-22(34-4)13-23(11-20)35-5)26(33)32-9-8-27(16-32)7-6-19-12-24(18(2)29-25(19)30-27)21-14-28-31(3)15-21/h10-15,17H,6-9,16H2,1-5H3,(H,29,30)/t17-,27+/m1/s1
AuxInfo	1/1/N:23,22,24,25,26,16,17,18,19,2,3,1,4,5,6,20,27,13,9,10,8,11,12,7,14,15,21,28,29,31,30,32,33,34,35/E:(4,5)(10,11)(22,23)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s5d6s7;s1;d2s3;s2d4;d3s4;s7;d9;;s9;s16;;s18;;s17s18s20;s13;;;;;s10s15s23;d5;d13s14;s6s24s28;s14s21;s15s19s20;d15;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:-.1833,-1.7223,0;-5.7027,-7.5572,0;-4.8393,-9.0623,0;-6.5743,-9.0575,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-.7722,-2.5306,0;-4.8365,-8.0571,0;-6.5715,-8.0523,0;-5.7082,-9.5676,0;-1.5832,-.7024,0;-1.7665,-2.4247,0;-2.4532,-6.6852,0;-.3666,-3.4446,0;-.9555,-4.2529,0;-2.9498,-4.1457,0;-3.2601,-5.0964,0;-1.6421,-5.0985,0;-1.9498,-4.1471,0;-1.9888,.2117,0;-2.821,-8.0508,0;2.2648,1.2595,0;-7.4312,-6.5487,0;-4.8463,-11.07,0;-3.3199,-7.1841,0;.5008,1.5426,0;-2.1721,-1.5107,0;1.3133,.9518,0;-2.3554,-3.233,0;-2.4519,-5.6852,0;-1.5878,-7.1864,0;-7.4355,-7.5487,0;-5.711,-10.5676,0;.3139,-1.7752,0;-5.7013,-7.0572,0;-4.4063,-9.3122,0;-7.0088,-9.305,0;-.7821,1.1061,0;1.2949,-.4049,0;.0483,-3.1656,0;-.0198,-3.8048,0;-.5064,-4.4727,0;-1.0939,-4.7333,0;-3.4388,-4.0411,0;-2.8969,-3.6486,0;-3.5107,-5.5291,0;-3.7166,-4.8924,0;-1.185,-4.8958,0;-1.3926,-5.5319,0;-2.4458,.0089,0;-1.5317,.4144,0;-2.1915,.6687,0;-3.2543,-8.3002,0;-2.3877,-7.8014,0;-2.5716,-8.4841,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-7.9312,-6.5466,0;-6.9312,-6.5508,0;-7.4291,-6.0487,0;-4.5952,-10.6377,0;-5.0975,-11.5023,0;-4.414,-11.3212,0;-3.5693,-6.7508,0;-2.8526,-3.1801,0;
Duplicates	CHEMBL5194472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194472.sdf