CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112312_p0 (13481)

Formula C₁₄H₂₃NO

MW 221.34

InChIKey QUHRYIAHSALUPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.0812

PSA 12.47

MR 68.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.17059

PM7_Total_Energy_ev -2511.9688

PM7_Electronic_Energy_ev -19836.6095

PM7_Dipole_Debye 1.53644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev 2.404

PM7_COSMO_Area_square_ang 230.05

PM7_COSMO_Volue_cubic_ang 280.71

PM7_Electron_Affinity_ev -2.404

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 10.842

PM7_Global_Hardness_ev 5.421

PM7_Global_Softness_ev 0.18446781036709095

PM7_Chemical_Potential_ev -3.017

PM7_Electronigativity_ev 3.017

PM7_Back_Donation_Energy_ev -1.35525

PM7_Electrophilicity_ev 0.8395396605792289

OPENEYE_Name (4'~{S})-4'-methylspiro[adamantane-2,3'-morpholine]

SMILES C1C2CC3CC1CC(C2)C34COCCN4C

Canonical_SMILES CN1CCOC[C@@]21[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3

InChI 1/C14H23NO/c1-15-2-3-16-9-14(15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3

InChI_3D 1S/C14H23NO/c1-15-2-3-16-9-14(15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3/t10-,11+,12-,13+,14-

AuxInfo 1/0/N:14,6,7,1,2,3,4,5,8,9,10,11,12,13,15,16/E:(5,6,7,8)(10,11)(12,13)/rA:39cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2s3;s1s4s5;s2s4;s3s5;s8s11s12;;s6s13s14;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:-4.6672,-2.9807,0;-2.61,-3.0779,0;-3.6079,-1.5572,0;-2.8802,-2.4191,0;-3.8259,-1.0212,0;-.0044,-1.087,0;;-1.887,.003,0;-3.6044,-2.6834,0;-3.82,-2.0776,0;-1.8922,-2.174,0;-2.8726,-.688,0;-1.8831,-1.0817,0;-.9439,-3.3766,0;-.9418,-1.6266,0;-.9414,.5449,0;-4.7018,-3.4795,0;-5.1255,-2.7807,0;-2.19,-3.3491,0;-2.8389,-3.5224,0;-4.0868,-1.7009,0;-3.882,-1.139,0;-2.6106,-2.8402,0;-3.1926,-2.8095,0;-4.3225,-1.079,0;-3.9379,-.5339,0;.4883,-1.0017,0;.1656,-1.5572,0;.172,.4695,0;.4921,-.0883,0;-2.3793,-.0845,0;-2.0576,.473,0;-3.6306,-3.1827,0;-4.2855,-1.8949,0;-1.4208,-2.3406,0;-2.862,-.1881,0;-.4439,-3.3772,0;-1.4439,-3.376,0;-.9445,-3.8766,0;

Duplicates CHEMBL112312_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.sdf

Formula	C₁₄H₂₃NO
MW	221.34
InChIKey	QUHRYIAHSALUPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.0812
PSA	12.47
MR	68.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.17059
PM7_Total_Energy_ev	-2511.9688
PM7_Electronic_Energy_ev	-19836.6095
PM7_Dipole_Debye	1.53644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	2.404
PM7_COSMO_Area_square_ang	230.05
PM7_COSMO_Volue_cubic_ang	280.71
PM7_Electron_Affinity_ev	-2.404
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	10.842
PM7_Global_Hardness_ev	5.421
PM7_Global_Softness_ev	0.18446781036709095
PM7_Chemical_Potential_ev	-3.017
PM7_Electronigativity_ev	3.017
PM7_Back_Donation_Energy_ev	-1.35525
PM7_Electrophilicity_ev	0.8395396605792289
OPENEYE_Name	(4'~{S})-4'-methylspiro[adamantane-2,3'-morpholine]
SMILES	C1C2CC3CC1CC(C2)C34COCCN4C
Canonical_SMILES	CN1CCOC[C@@]21[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3
InChI	1/C14H23NO/c1-15-2-3-16-9-14(15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3
InChI_3D	1S/C14H23NO/c1-15-2-3-16-9-14(15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3/t10-,11+,12-,13+,14-
AuxInfo	1/0/N:14,6,7,1,2,3,4,5,8,9,10,11,12,13,15,16/E:(5,6,7,8)(10,11)(12,13)/rA:39cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2s3;s1s4s5;s2s4;s3s5;s8s11s12;;s6s13s14;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:-4.6672,-2.9807,0;-2.61,-3.0779,0;-3.6079,-1.5572,0;-2.8802,-2.4191,0;-3.8259,-1.0212,0;-.0044,-1.087,0;;-1.887,.003,0;-3.6044,-2.6834,0;-3.82,-2.0776,0;-1.8922,-2.174,0;-2.8726,-.688,0;-1.8831,-1.0817,0;-.9439,-3.3766,0;-.9418,-1.6266,0;-.9414,.5449,0;-4.7018,-3.4795,0;-5.1255,-2.7807,0;-2.19,-3.3491,0;-2.8389,-3.5224,0;-4.0868,-1.7009,0;-3.882,-1.139,0;-2.6106,-2.8402,0;-3.1926,-2.8095,0;-4.3225,-1.079,0;-3.9379,-.5339,0;.4883,-1.0017,0;.1656,-1.5572,0;.172,.4695,0;.4921,-.0883,0;-2.3793,-.0845,0;-2.0576,.473,0;-3.6306,-3.1827,0;-4.2855,-1.8949,0;-1.4208,-2.3406,0;-2.862,-.1881,0;-.4439,-3.3772,0;-1.4439,-3.376,0;-.9445,-3.8766,0;
Duplicates	CHEMBL112312_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112312_p0.sdf