CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100597_s0_p0 (625)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey YKSPIJQUDAXYIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.13488

PSA 72.26

MR 140.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.67541

PM7_Total_Energy_ev -5082.12936

PM7_Electronic_Energy_ev -46404.13436

PM7_Dipole_Debye 4.23271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 497.01

PM7_COSMO_Volue_cubic_ang 581.26

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.832037087912088

OPENEYE_Name (2~{S})-2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CCNC(c3ccccc3)c4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CCNC(c1ccccc1)c1ccccc1

InChI 1/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3

InChI_3D 1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,25,14,26,22,23,20,21,1,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(2,3)(4,5,6,7)(9,10,11,12)(17,18)(19,20)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s25;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;9.3176,-7.4001,0;4.1789,-8.769,0;8.4523,-7.9013,0;9.322,-6.4,0;3.6776,-7.9037,0;5.1789,-8.7734,0;-.8675,.4975,0;7.5825,-7.3975,0;8.4522,-5.8962,0;4.1814,-7.0339,0;5.6827,-7.9036,0;;-.8675,1.5027,0;7.578,-6.3923,0;5.1866,-7.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;5.1999,-4.0139,0;1.7328,-.0038,0;6.0638,-5.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.7503,-7.6507,0;3.9282,-9.2017,0;8.4523,-8.4013,0;9.7557,-6.1513,0;3.1776,-7.9037,0;5.4276,-9.2071,0;-1.3001,.2469,0;7.1499,-7.6481,0;8.4544,-5.3962,0;3.9308,-6.6013,0;6.1827,-7.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;6.3144,-5.0825,0;4.7651,-5.2633,0;

Duplicates CHEMBL100597_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	YKSPIJQUDAXYIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.13488
PSA	72.26
MR	140.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.67541
PM7_Total_Energy_ev	-5082.12936
PM7_Electronic_Energy_ev	-46404.13436
PM7_Dipole_Debye	4.23271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	497.01
PM7_COSMO_Volue_cubic_ang	581.26
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.832037087912088
OPENEYE_Name	(2~{S})-2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CCNC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CCNC(c1ccccc1)c1ccccc1
InChI	1/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3
InChI_3D	1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,25,14,26,22,23,20,21,1,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(2,3)(4,5,6,7)(9,10,11,12)(17,18)(19,20)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s25;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;9.3176,-7.4001,0;4.1789,-8.769,0;8.4523,-7.9013,0;9.322,-6.4,0;3.6776,-7.9037,0;5.1789,-8.7734,0;-.8675,.4975,0;7.5825,-7.3975,0;8.4522,-5.8962,0;4.1814,-7.0339,0;5.6827,-7.9036,0;;-.8675,1.5027,0;7.578,-6.3923,0;5.1866,-7.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;5.1999,-4.0139,0;1.7328,-.0038,0;6.0638,-5.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.7503,-7.6507,0;3.9282,-9.2017,0;8.4523,-8.4013,0;9.7557,-6.1513,0;3.1776,-7.9037,0;5.4276,-9.2071,0;-1.3001,.2469,0;7.1499,-7.6481,0;8.4544,-5.3962,0;3.9308,-6.6013,0;6.1827,-7.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;6.3144,-5.0825,0;4.7651,-5.2633,0;
Duplicates	CHEMBL100597_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p0.sdf