CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199874 (2542868)

Formula C₁₅H₁₅NO

MW 225.29

InChIKey KPRJCVSPNXWXHQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.3824

PSA 23.47

MR 74.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.82164

PM7_Total_Energy_ev -2526.20377

PM7_Electronic_Energy_ev -17077.63183

PM7_Dipole_Debye 1.97079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 251.53

PM7_COSMO_Volue_cubic_ang 279.38

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.3098343797086893

OPENEYE_Name (5~{R})-4,5-dimethyl-6~{H}-phenanthridin-8-ol

SMILES c1cc-2c(c(c1)C)N(Cc3c2ccc(c3)O)C

Canonical_SMILES Oc1ccc2c(c1)CN(c1c2cccc1C)C

InChI 1/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3

InChI_3D 1S/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3

AuxInfo 1/0/N:14,15,1,4,2,5,3,6,13,10,9,12,7,8,11,16,17/rA:32cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2s7;s6d7;d4;d8s10;s5d6;s9;s10;;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.4981,-.8737,0;1.5058,-.8814,0;3.5212,-.8973,0;;4.5328,-.9029,0;4.5383,.8534,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5231,2.6011,0;2.0203,1.7335,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-.7893,2.1406,0;.0801,2.6346,0;-.6016,2.8224,0;1.9569,2.8497,0;1.0893,2.3525,0;1.2745,3.0349,0;6.293,.4009,0;

Duplicates CHEMBL5199874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.sdf

Formula	C₁₅H₁₅NO
MW	225.29
InChIKey	KPRJCVSPNXWXHQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.3824
PSA	23.47
MR	74.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.82164
PM7_Total_Energy_ev	-2526.20377
PM7_Electronic_Energy_ev	-17077.63183
PM7_Dipole_Debye	1.97079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	251.53
PM7_COSMO_Volue_cubic_ang	279.38
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.3098343797086893
OPENEYE_Name	(5~{R})-4,5-dimethyl-6~{H}-phenanthridin-8-ol
SMILES	c1cc-2c(c(c1)C)N(Cc3c2ccc(c3)O)C
Canonical_SMILES	Oc1ccc2c(c1)CN(c1c2cccc1C)C
InChI	1/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3
InChI_3D	1S/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3
AuxInfo	1/0/N:14,15,1,4,2,5,3,6,13,10,9,12,7,8,11,16,17/rA:32cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2s7;s6d7;d4;d8s10;s5d6;s9;s10;;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.4981,-.8737,0;1.5058,-.8814,0;3.5212,-.8973,0;;4.5328,-.9029,0;4.5383,.8534,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5231,2.6011,0;2.0203,1.7335,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-.7893,2.1406,0;.0801,2.6346,0;-.6016,2.8224,0;1.9569,2.8497,0;1.0893,2.3525,0;1.2745,3.0349,0;6.293,.4009,0;
Duplicates	CHEMBL5199874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.sdf