CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101454_p7_t0 (1532)

Formula C₂₁H₃₁N₂O

MW 327.49

InChIKey KQVCYNWOQKXISA-YVEZNJMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.3701

PSA 24.75

MR 107.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.08273

PM7_Total_Energy_ev -3660.18054

PM7_Electronic_Energy_ev -32073.59306

PM7_Dipole_Debye 7.28609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.407

PM7_COSMO_Area_square_ang 356.81

PM7_COSMO_Volue_cubic_ang 427.81

PM7_Electron_Affinity_ev 3.407

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -7.377

PM7_Electronigativity_ev 7.377

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 6.8539205289672545

OPENEYE_Name 1-(1-cyclooctylpiperidin-1-ium-4-yl)indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CC[NH+](CC3)C4CCCCCCC4

Canonical_SMILES O=C1Cc2c(N1[C@@H]1CC[N@H+](CC1)C1CCCCCCC1)cccc2

InChI 1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2/p+1/fC21H31N2O/h22H/q+1

InChI_3D 1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2/p+1

AuxInfo 1/1/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,8,5,20,21,6,7,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;s9;s9;s10;s11;s12;s13;;;s16;s17;s14s15;s16s17;s6s7s21;s18s19s20;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;s19;s20;s21;s23;/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;7.6187,7.2188,0;7.8333,6.2333,0;6.7739,7.7631,0;7.2933,5.3858,0;5.7927,7.5456,0;6.312,5.1682,0;5.2526,6.6981,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;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;7.7713,7.695,0;8.1182,7.1949,0;8.2774,6.4631,0;8.1707,5.8642,0;6.5438,8.207,0;7.1437,8.0997,0;7.7701,5.2354,0;7.2715,4.8862,0;5.3158,7.696,0;5.8145,8.0452,0;6.5414,4.7239,0;5.9411,4.833,0;4.8096,6.4662,0;4.9144,7.0664,0;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;4.9748,5.7366,0;2.7393,3.0499,0;5.4335,3.9782,0;

Duplicates CHEMBL101454_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.sdf

Formula	C₂₁H₃₁N₂O
MW	327.49
InChIKey	KQVCYNWOQKXISA-YVEZNJMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.3701
PSA	24.75
MR	107.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.08273
PM7_Total_Energy_ev	-3660.18054
PM7_Electronic_Energy_ev	-32073.59306
PM7_Dipole_Debye	7.28609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.407
PM7_COSMO_Area_square_ang	356.81
PM7_COSMO_Volue_cubic_ang	427.81
PM7_Electron_Affinity_ev	3.407
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-7.377
PM7_Electronigativity_ev	7.377
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	6.8539205289672545
OPENEYE_Name	1-(1-cyclooctylpiperidin-1-ium-4-yl)indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CC[NH+](CC3)C4CCCCCCC4
Canonical_SMILES	O=C1Cc2c(N1[C@@H]1CC[N@H+](CC1)C1CCCCCCC1)cccc2
InChI	1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2/p+1/fC21H31N2O/h22H/q+1
InChI_3D	1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,18-19H,1-5,9-10,12-16H2/p+1
AuxInfo	1/1/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,8,5,20,21,6,7,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;s9;s9;s10;s11;s12;s13;;;s16;s17;s14s15;s16s17;s6s7s21;s18s19s20;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;s19;s20;s21;s23;/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;7.6187,7.2188,0;7.8333,6.2333,0;6.7739,7.7631,0;7.2933,5.3858,0;5.7927,7.5456,0;6.312,5.1682,0;5.2526,6.6981,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;5.4743,5.7142,0;3.2346,2.9813,0;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;7.7713,7.695,0;8.1182,7.1949,0;8.2774,6.4631,0;8.1707,5.8642,0;6.5438,8.207,0;7.1437,8.0997,0;7.7701,5.2354,0;7.2715,4.8862,0;5.3158,7.696,0;5.8145,8.0452,0;6.5414,4.7239,0;5.9411,4.833,0;4.8096,6.4662,0;4.9144,7.0664,0;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;4.9748,5.7366,0;2.7393,3.0499,0;5.4335,3.9782,0;
Duplicates	CHEMBL101454_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p7_t0.sdf