CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31117_s0 (9128)

Formula C₁₅H₁₃NO₃

MW 255.27

InChIKey OIOVDHXEPUXTQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.5478

PSA 40.58

MR 71.448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.53158

PM7_Total_Energy_ev -3088.0041

PM7_Electronic_Energy_ev -20242.58581

PM7_Dipole_Debye 2.96875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 266.4

PM7_COSMO_Volue_cubic_ang 287.77

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.216716475223721

OPENEYE_Name (3~{R})-3-methoxy-3,4-dihydro-[1,3]dioxolo[4,5-j]phenanthridine

SMILES c1c2cnc3c(c2cc4c1OCO4)C=CC(C3)OC

Canonical_SMILES CO[C@@H]1Cc2ncc3c(c2C=C1)cc1c(c3)OCO1

InChI 1/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3

InChI_3D 1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:15,11,10,1,12,2,3,13,4,14,6,5,9,7,8,16,19,17,18/rA:32cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1s3;d2s4;s5;s1;s2d7;d6;s6;d10;s9;;s11s12;;d3s9;s7s13;s8s13;s14s15;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:-3.4773,-3.0351,0;-3.4783,-1.0176,0;-1.7309,-3.0359,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-1.734,-1.0116,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-.8614,-1.5111,0;-1.7411,-.0116,0;-.8784,.4971,0;.0048,-1.0051,0;-6.0942,-1.5209,0;;.6702,1.8844,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;.3351,.9422,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-2.1761,.2349,0;-.8829,.9971,0;.4968,-.9159,0;.1782,-1.4741,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;.4929,-.0838,0;.1991,2.0519,0;.8378,2.3554,0;1.1413,1.7168,0;

Duplicates ChEBI31117_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.sdf

Formula	C₁₅H₁₃NO₃
MW	255.27
InChIKey	OIOVDHXEPUXTQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.5478
PSA	40.58
MR	71.448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.53158
PM7_Total_Energy_ev	-3088.0041
PM7_Electronic_Energy_ev	-20242.58581
PM7_Dipole_Debye	2.96875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	266.4
PM7_COSMO_Volue_cubic_ang	287.77
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.216716475223721
OPENEYE_Name	(3~{R})-3-methoxy-3,4-dihydro-[1,3]dioxolo[4,5-j]phenanthridine
SMILES	c1c2cnc3c(c2cc4c1OCO4)C=CC(C3)OC
Canonical_SMILES	CO[C@@H]1Cc2ncc3c(c2C=C1)cc1c(c3)OCO1
InChI	1/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3
InChI_3D	1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:15,11,10,1,12,2,3,13,4,14,6,5,9,7,8,16,19,17,18/rA:32cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1s3;d2s4;s5;s1;s2d7;d6;s6;d10;s9;;s11s12;;d3s9;s7s13;s8s13;s14s15;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:-3.4773,-3.0351,0;-3.4783,-1.0176,0;-1.7309,-3.0359,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-1.734,-1.0116,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-.8614,-1.5111,0;-1.7411,-.0116,0;-.8784,.4971,0;.0048,-1.0051,0;-6.0942,-1.5209,0;;.6702,1.8844,0;-.8538,-2.5294,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;.3351,.9422,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.7308,-3.5359,0;-2.1761,.2349,0;-.8829,.9971,0;.4968,-.9159,0;.1782,-1.4741,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;.4929,-.0838,0;.1991,2.0519,0;.8378,2.3554,0;1.1413,1.7168,0;
Duplicates	ChEBI31117_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31117_s0.sdf