CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2815_s0_p0 (846)

Formula C₁₁H₁₇N₃O

MW 207.27

InChIKey JICZMZVYTMAXGX-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.4626

PSA 56.19

MR 67.6454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.04885

PM7_Total_Energy_ev -2434.11347

PM7_Electronic_Energy_ev -16699.93073

PM7_Dipole_Debye 6.66533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 227.53

PM7_COSMO_Volue_cubic_ang 264.91

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 9.455

PM7_Global_Hardness_ev 4.7275

PM7_Global_Softness_ev 0.21152829190904285

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.181875

PM7_Electrophilicity_ev 2.082644764674775

OPENEYE_Name (4~{S},4~{a}~{R},7~{S})-1-imino-4,7-dimethyl-7-vinyl-4,4~{a},5,6-tetrahydropyrrolo[1,2-c]pyrimidin-3-one

SMILES C1(=O)C(C2CCC(N2C(=N)N1)(C=C)C)C

Canonical_SMILES C=C[C@]1(C)CC[C@H]2N1C(=N)NC(=O)[C@H]2C

InChI 1/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/f/h12-13H

InChI_3D 1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8+,11+/m0/s1

AuxInfo 1/1/N:3,10,11,4,5,6,7,8,1,2,9,12,13,14,15/F:m/rA:32cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;s1;s5s7;s4s6;s7;s9;w2;s1s2;s2s8s9;d1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;.868,-1.5037,0;4.2093,-3.1935,0;4.2093,-2.1935,0;2.6938,.311,0;3.2858,-.5036,0;.868,.5079,0;1.736,0,0;2.6938,-1.3184,0;.2237,1.2727,0;2.287,-2.2319,0;.8674,-2.5037,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;4.6423,-3.4435,0;3.7763,-3.4434,0;4.6423,-1.9435,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1901,.8903,0;1.3023,-.2487,0;-.1587,.9506,0;.6061,1.5948,0;-.0984,1.6551,0;2.7438,-2.4353,0;2.0836,-2.6887,0;1.8302,-2.0285,0;.4343,-2.7535,0;-.4327,-1.2564,0;

Duplicates ChEBI2815_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.sdf

Formula	C₁₁H₁₇N₃O
MW	207.27
InChIKey	JICZMZVYTMAXGX-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.4626
PSA	56.19
MR	67.6454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.04885
PM7_Total_Energy_ev	-2434.11347
PM7_Electronic_Energy_ev	-16699.93073
PM7_Dipole_Debye	6.66533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	227.53
PM7_COSMO_Volue_cubic_ang	264.91
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	9.455
PM7_Global_Hardness_ev	4.7275
PM7_Global_Softness_ev	0.21152829190904285
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.181875
PM7_Electrophilicity_ev	2.082644764674775
OPENEYE_Name	(4~{S},4~{a}~{R},7~{S})-1-imino-4,7-dimethyl-7-vinyl-4,4~{a},5,6-tetrahydropyrrolo[1,2-c]pyrimidin-3-one
SMILES	C1(=O)C(C2CCC(N2C(=N)N1)(C=C)C)C
Canonical_SMILES	C=C[C@]1(C)CC[C@H]2N1C(=N)NC(=O)[C@H]2C
InChI	1/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/f/h12-13H
InChI_3D	1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8+,11+/m0/s1
AuxInfo	1/1/N:3,10,11,4,5,6,7,8,1,2,9,12,13,14,15/F:m/rA:32cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;s1;s5s7;s4s6;s7;s9;w2;s1s2;s2s8s9;d1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;.868,-1.5037,0;4.2093,-3.1935,0;4.2093,-2.1935,0;2.6938,.311,0;3.2858,-.5036,0;.868,.5079,0;1.736,0,0;2.6938,-1.3184,0;.2237,1.2727,0;2.287,-2.2319,0;.8674,-2.5037,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;4.6423,-3.4435,0;3.7763,-3.4434,0;4.6423,-1.9435,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1901,.8903,0;1.3023,-.2487,0;-.1587,.9506,0;.6061,1.5948,0;-.0984,1.6551,0;2.7438,-2.4353,0;2.0836,-2.6887,0;1.8302,-2.0285,0;.4343,-2.7535,0;-.4327,-1.2564,0;
Duplicates	ChEBI2815_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p0.sdf