CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192237_s0_p0 (2534611)

Formula C₁₅H₁₇NO

MW 227.31

InChIKey AJKVLUXUJBCXHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.9585

PSA 35.25

MR 70.1604

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.65979

PM7_Total_Energy_ev -2553.21733

PM7_Electronic_Energy_ev -18107.04622

PM7_Dipole_Debye 0.76044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 249.5

PM7_COSMO_Volue_cubic_ang 285.17

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.8216905798985827

OPENEYE_Name (1~{R})-2,2-dimethyl-1,3-dihydrobenzo[f]chromen-1-amine

SMILES c1ccc2c(c1)ccc3c2C(C(CO3)(C)C)N

Canonical_SMILES N[C@H]1c2c(OCC1(C)C)ccc1c2cccc1

InChI 1/C15H17NO/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14H,9,16H2,1-2H3

InChI_3D 1S/C15H17NO/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14H,9,16H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,11,7,8,10,9,12,13,16,17/E:(1,2)/rA:34cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;s11s12;s13;s13;s12;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;2.5803,-1.2359,0;4.5383,.8534,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;2.1984,-.9131,0;2.4916,-1.7279,0;

Duplicates CHEMBL5192237_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.sdf

Formula	C₁₅H₁₇NO
MW	227.31
InChIKey	AJKVLUXUJBCXHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.9585
PSA	35.25
MR	70.1604
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.65979
PM7_Total_Energy_ev	-2553.21733
PM7_Electronic_Energy_ev	-18107.04622
PM7_Dipole_Debye	0.76044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	249.5
PM7_COSMO_Volue_cubic_ang	285.17
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.8216905798985827
OPENEYE_Name	(1~{R})-2,2-dimethyl-1,3-dihydrobenzo[f]chromen-1-amine
SMILES	c1ccc2c(c1)ccc3c2C(C(CO3)(C)C)N
Canonical_SMILES	N[C@H]1c2c(OCC1(C)C)ccc1c2cccc1
InChI	1/C15H17NO/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14H,9,16H2,1-2H3
InChI_3D	1S/C15H17NO/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14H,9,16H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,11,7,8,10,9,12,13,16,17/E:(1,2)/rA:34cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;s11s12;s13;s13;s12;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;2.5803,-1.2359,0;4.5383,.8534,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;2.1984,-.9131,0;2.4916,-1.7279,0;
Duplicates	CHEMBL5192237_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192237_s0_p0.sdf