CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15568_p0 (12513)

Formula C₃₂H₃₅ClFN₇O₂

MW 604.13

InChIKey PEMUGDMSUDYLHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 4.73878

PSA 88.83

MR 179.267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.34329

PM7_Total_Energy_ev -7026.68145

PM7_Electronic_Energy_ev -72607.53642

PM7_Dipole_Debye 8.14482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 584.26

PM7_COSMO_Volue_cubic_ang 718.45

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.035345703644586

OPENEYE_Name 2-[(2~{S},4~{R})-4-[(7~{R})-7-(8-chloro-1-naphthyl)-2-[[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

SMILES C(#N)CC1CN(CCN1C(=O)C(=C)F)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl

Canonical_SMILES N#CC[C@H]1CN(CCN1C(=O)C(=C)F)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2

InChI 1/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3

InChI_3D 1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1

AuxInfo 1/0/N:16,30,3,2,21,5,4,22,7,6,31,19,1,24,23,25,26,27,20,32,17,8,29,28,10,12,13,11,9,14,18,15,43,42,33,34,35,39,36,37,38,40,41/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4s5;d8;;d6s9;d7s9;d10;s10;;;d16;s17;s10;s13;;s21;s19;s21;;s25;;s22;s27;;s1s29;s28;t1;s13d15;d14s15;s11s20s23;s14s25s27;s18s26s29;s24s28s30;d18;s15s32;s17;s12;s2;s3;s4;s5;s6;s7;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;/rC:4.4426,3.2777,0;5.8668,-3.3872,0;7.6027,-.377,0;6.732,-2.8845,0;7.601,-1.3819,0;4.9959,-2.8842,0;6.7311,.1248,0;6.7356,-1.8829,0;5.864,-1.3811,0;1.7358,0,0;4.9902,-1.8787,0;5.858,-.3782,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-.8642,6.018,0;.0019,6.518,0;.8679,6.018,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.2121,-.3423,0;-3.3449,.1587,0;3.4735,.0022,0;-4.0013,-1.3198,0;.0005,2.7554,0;.0005,3.7605,0;1.7353,2.7554,0;-2.5988,-.5094,0;1.7353,3.7605,0;-2.1335,-2.944,0;3.4581,3.4533,0;-1.732,-1.0082,0;5.4271,3.1022,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,2.2578,0;.8679,4.268,0;-3.0067,-1.4274,0;1.7339,6.518,0;-.8653,-1.5069,0;.0019,7.518,0;4.9907,.1195,0;5.8675,-3.8872,0;8.0358,-.1271,0;7.1649,-3.1347,0;8.034,-1.632,0;4.5636,-3.1354,0;6.7311,.6248,0;-1.2972,6.268,0;-.8642,5.518,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-4.416,.1142,0;-4.6873,-.4978,0;-2.974,.494,0;-3.6393,.5629,0;3.6445,.472,0;3.966,-.0843,0;-4.4985,-1.3725,0;-4.0018,-1.8198,0;-.1696,2.2852,0;-.492,2.8418,0;-.4917,3.6727,0;-.1723,4.2297,0;2.2278,2.8418,0;1.9054,2.2852,0;-2.3057,-.1043,0;1.9081,4.2297,0;-1.7002,-2.6945,0;-2.5668,-3.1935,0;-1.884,-3.3773,0;3.3704,2.9611,0;3.5459,3.9455,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;

Duplicates DB15568_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.sdf

Formula	C₃₂H₃₅ClFN₇O₂
MW	604.13
InChIKey	PEMUGDMSUDYLHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	4.73878
PSA	88.83
MR	179.267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.34329
PM7_Total_Energy_ev	-7026.68145
PM7_Electronic_Energy_ev	-72607.53642
PM7_Dipole_Debye	8.14482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	584.26
PM7_COSMO_Volue_cubic_ang	718.45
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.035345703644586
OPENEYE_Name	2-[(2~{S},4~{R})-4-[(7~{R})-7-(8-chloro-1-naphthyl)-2-[[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILES	C(#N)CC1CN(CCN1C(=O)C(=C)F)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl
Canonical_SMILES	N#CC[C@H]1CN(CCN1C(=O)C(=C)F)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2
InChI	1/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3
InChI_3D	1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
AuxInfo	1/0/N:16,30,3,2,21,5,4,22,7,6,31,19,1,24,23,25,26,27,20,32,17,8,29,28,10,12,13,11,9,14,18,15,43,42,33,34,35,39,36,37,38,40,41/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4s5;d8;;d6s9;d7s9;d10;s10;;;d16;s17;s10;s13;;s21;s19;s21;;s25;;s22;s27;;s1s29;s28;t1;s13d15;d14s15;s11s20s23;s14s25s27;s18s26s29;s24s28s30;d18;s15s32;s17;s12;s2;s3;s4;s5;s6;s7;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;/rC:4.4426,3.2777,0;5.8668,-3.3872,0;7.6027,-.377,0;6.732,-2.8845,0;7.601,-1.3819,0;4.9959,-2.8842,0;6.7311,.1248,0;6.7356,-1.8829,0;5.864,-1.3811,0;1.7358,0,0;4.9902,-1.8787,0;5.858,-.3782,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-.8642,6.018,0;.0019,6.518,0;.8679,6.018,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.2121,-.3423,0;-3.3449,.1587,0;3.4735,.0022,0;-4.0013,-1.3198,0;.0005,2.7554,0;.0005,3.7605,0;1.7353,2.7554,0;-2.5988,-.5094,0;1.7353,3.7605,0;-2.1335,-2.944,0;3.4581,3.4533,0;-1.732,-1.0082,0;5.4271,3.1022,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,2.2578,0;.8679,4.268,0;-3.0067,-1.4274,0;1.7339,6.518,0;-.8653,-1.5069,0;.0019,7.518,0;4.9907,.1195,0;5.8675,-3.8872,0;8.0358,-.1271,0;7.1649,-3.1347,0;8.034,-1.632,0;4.5636,-3.1354,0;6.7311,.6248,0;-1.2972,6.268,0;-.8642,5.518,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-4.416,.1142,0;-4.6873,-.4978,0;-2.974,.494,0;-3.6393,.5629,0;3.6445,.472,0;3.966,-.0843,0;-4.4985,-1.3725,0;-4.0018,-1.8198,0;-.1696,2.2852,0;-.492,2.8418,0;-.4917,3.6727,0;-.1723,4.2297,0;2.2278,2.8418,0;1.9054,2.2852,0;-2.3057,-.1043,0;1.9081,4.2297,0;-1.7002,-2.6945,0;-2.5668,-3.1935,0;-1.884,-3.3773,0;3.3704,2.9611,0;3.5459,3.9455,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;
Duplicates	DB15568_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15568_p0.sdf