CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102900_p0_t0 (3008)

Formula C₂₂H₃₀N₂O

MW 338.49

InChIKey XVFXJQGBDPFCRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.0118

PSA 23.55

MR 109.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.41175

PM7_Total_Energy_ev -3775.34404

PM7_Electronic_Energy_ev -33538.571

PM7_Dipole_Debye 3.83599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 360.66

PM7_COSMO_Volue_cubic_ang 434.86

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.14515301904876

OPENEYE_Name 1-[1-(9-bicyclo[3.3.1]nonanyl)-4-piperidyl]indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C4C5CCCC4CCC5

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@@H]1[C@@H]3CCC[C@H]1CCC3)cccc2

InChI 1/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,16-17,19,22H,3-4,6-9,11-15H2

InChI_3D 1S/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,16-17,19,22H,3-4,6-9,11-15H2/t16-,17+,22-

AuxInfo 1/0/N:1,2,9,10,3,11,12,13,14,4,15,16,17,18,8,19,20,5,21,6,7,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(13,14)(16,17)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s9;s10;s10;;;s15;s16;s11s13;s12s14;s15s16;s19s20;s6s7s21;s17s18s22;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;5.4568,5.0244,0;8.1079,4.8776,0;5.7962,4.0682,0;5.8933,5.9241,0;7.6716,3.9617,0;7.7686,5.8337,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.7139,3.6272,0;6.8477,6.2681,0;3.2346,2.9813,0;6.4216,4.9771,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;5.0443,4.7419,0;5.078,5.3507,0;8.5198,5.161,0;8.4883,4.553,0;5.7042,3.5767,0;5.2977,4.0292,0;5.402,6.0164,0;5.8533,6.4225,0;8.1632,3.87,0;7.7095,3.4631,0;7.8582,6.3256,0;8.267,5.8739,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.6859,3.128,0;6.8714,6.7676,0;2.7393,3.0499,0;6.0282,5.2856,0;

Duplicates CHEMBL102900_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.sdf

Formula	C₂₂H₃₀N₂O
MW	338.49
InChIKey	XVFXJQGBDPFCRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.0118
PSA	23.55
MR	109.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.41175
PM7_Total_Energy_ev	-3775.34404
PM7_Electronic_Energy_ev	-33538.571
PM7_Dipole_Debye	3.83599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	360.66
PM7_COSMO_Volue_cubic_ang	434.86
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.14515301904876
OPENEYE_Name	1-[1-(9-bicyclo[3.3.1]nonanyl)-4-piperidyl]indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CCN(CC3)C4C5CCCC4CCC5
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CCN(CC1)[C@@H]1[C@@H]3CCC[C@H]1CCC3)cccc2
InChI	1/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,16-17,19,22H,3-4,6-9,11-15H2
InChI_3D	1S/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,16-17,19,22H,3-4,6-9,11-15H2/t16-,17+,22-
AuxInfo	1/0/N:1,2,9,10,3,11,12,13,14,4,15,16,17,18,8,19,20,5,21,6,7,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(13,14)(16,17)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s9;s10;s10;;;s15;s16;s11s13;s12s14;s15s16;s19s20;s6s7s21;s17s18s22;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;5.4568,5.0244,0;8.1079,4.8776,0;5.7962,4.0682,0;5.8933,5.9241,0;7.6716,3.9617,0;7.7686,5.8337,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;6.7139,3.6272,0;6.8477,6.2681,0;3.2346,2.9813,0;6.4216,4.9771,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;5.0443,4.7419,0;5.078,5.3507,0;8.5198,5.161,0;8.4883,4.553,0;5.7042,3.5767,0;5.2977,4.0292,0;5.402,6.0164,0;5.8533,6.4225,0;8.1632,3.87,0;7.7095,3.4631,0;7.8582,6.3256,0;8.267,5.8739,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.6859,3.128,0;6.8714,6.7676,0;2.7393,3.0499,0;6.0282,5.2856,0;
Duplicates	CHEMBL102900_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t0.sdf