CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177807_p0 (94057)

Formula C₁₂H₂₁NO

MW 195.3

InChIKey HSRBAOBUCHCHTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.5093

PSA 46.25

MR 56.8812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.16115

PM7_Total_Energy_ev -2240.60458

PM7_Electronic_Energy_ev -16340.33341

PM7_Dipole_Debye 1.10978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 2.825

PM7_COSMO_Area_square_ang 221

PM7_COSMO_Volue_cubic_ang 262.23

PM7_Electron_Affinity_ev -2.825

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 12.336

PM7_Global_Hardness_ev 6.168

PM7_Global_Softness_ev 0.1621271076523995

PM7_Chemical_Potential_ev -3.343

PM7_Electronigativity_ev 3.343

PM7_Back_Donation_Energy_ev -1.542

PM7_Electrophilicity_ev 0.9059378242542153

OPENEYE_Name (5~{R},7~{S})-3-amino-5,7-dimethyl-adamantan-1-ol

SMILES C1C2(CC3(CC1(CC(C2)(C3)O)C)N)C

Canonical_SMILES C[C@]12C[C@]3(C)C[C@@](C1)(N)C[C@](C2)(C3)O

InChI 1/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3

InChI_3D 1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/t9-,10+,11+,12-

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(4,5)(6,7)(9,10)/rA:35cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.4704,-1.4765,0;.4717,-1.4241,0;.9448,-1.9496,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;4.0979,.7992,0;3.8097,-.0175,0;1.3942,3.5536,0;

Duplicates ChEBI177807_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.sdf

Formula	C₁₂H₂₁NO
MW	195.3
InChIKey	HSRBAOBUCHCHTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.5093
PSA	46.25
MR	56.8812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.16115
PM7_Total_Energy_ev	-2240.60458
PM7_Electronic_Energy_ev	-16340.33341
PM7_Dipole_Debye	1.10978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	2.825
PM7_COSMO_Area_square_ang	221
PM7_COSMO_Volue_cubic_ang	262.23
PM7_Electron_Affinity_ev	-2.825
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	12.336
PM7_Global_Hardness_ev	6.168
PM7_Global_Softness_ev	0.1621271076523995
PM7_Chemical_Potential_ev	-3.343
PM7_Electronigativity_ev	3.343
PM7_Back_Donation_Energy_ev	-1.542
PM7_Electrophilicity_ev	0.9059378242542153
OPENEYE_Name	(5~{R},7~{S})-3-amino-5,7-dimethyl-adamantan-1-ol
SMILES	C1C2(CC3(CC1(CC(C2)(C3)O)C)N)C
Canonical_SMILES	C[C@]12C[C@]3(C)C[C@@](C1)(N)C[C@](C2)(C3)O
InChI	1/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3
InChI_3D	1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/t9-,10+,11+,12-
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(4,5)(6,7)(9,10)/rA:35cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.4704,-1.4765,0;.4717,-1.4241,0;.9448,-1.9496,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;4.0979,.7992,0;3.8097,-.0175,0;1.3942,3.5536,0;
Duplicates	ChEBI177807_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p0.sdf