CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2815_s0_p7 (847)

Formula C₁₁H₁₈N₃O

MW 208.28

InChIKey JICZMZVYTMAXGX-SSNCBSMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.6768

PSA 58.36

MR 68.6081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.66602

PM7_Total_Energy_ev -2441.89024

PM7_Electronic_Energy_ev -16994.01109

PM7_Dipole_Debye 4.39053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.009

PM7_LUMO_Energy_ev -4.397

PM7_COSMO_Area_square_ang 229.9

PM7_COSMO_Volue_cubic_ang 267.49

PM7_Electron_Affinity_ev 4.397

PM7_Ionization_Energy_ev 14.009

PM7_Energy_Gap_ev 9.612

PM7_Global_Hardness_ev 4.806

PM7_Global_Softness_ev 0.20807324178110695

PM7_Chemical_Potential_ev -9.203

PM7_Electronigativity_ev 9.203

PM7_Back_Donation_Energy_ev -1.2015

PM7_Electrophilicity_ev 8.811403349979193

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

SMILES C1(=O)C(C2CCC(N2C(=[NH2+])N1)(C=C)C)C

Canonical_SMILES C=C[C@]1(C)CC[C@H]2N1C(=[NH2])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)/p+1/fC11H18N3O/h13H,12H2/q+1

InChI_3D 1S/C11H18N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6,12H2,2-3H3,(H,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:33cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;s1;s5s7;s4s6;s7;s9;d2;s1s2;s2s8s9;d1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s12;/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;.867,-3.2537,0;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;1.2999,-3.5039,0;-.4327,-1.2564,0;.4339,-3.5035,0;

Duplicates ChEBI2815_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.sdf

Formula	C₁₁H₁₈N₃O
MW	208.28
InChIKey	JICZMZVYTMAXGX-SSNCBSMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.6768
PSA	58.36
MR	68.6081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.66602
PM7_Total_Energy_ev	-2441.89024
PM7_Electronic_Energy_ev	-16994.01109
PM7_Dipole_Debye	4.39053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.009
PM7_LUMO_Energy_ev	-4.397
PM7_COSMO_Area_square_ang	229.9
PM7_COSMO_Volue_cubic_ang	267.49
PM7_Electron_Affinity_ev	4.397
PM7_Ionization_Energy_ev	14.009
PM7_Energy_Gap_ev	9.612
PM7_Global_Hardness_ev	4.806
PM7_Global_Softness_ev	0.20807324178110695
PM7_Chemical_Potential_ev	-9.203
PM7_Electronigativity_ev	9.203
PM7_Back_Donation_Energy_ev	-1.2015
PM7_Electrophilicity_ev	8.811403349979193
OPENEYE_Name	[(4~{S},4~{a}~{R},7~{S})-4,7-dimethyl-3-oxo-7-vinyl-4,4~{a},5,6-tetrahydropyrrolo[1,2-c]pyrimidin-1-ylidene]ammonium
SMILES	C1(=O)C(C2CCC(N2C(=[NH2+])N1)(C=C)C)C
Canonical_SMILES	C=C[C@]1(C)CC[C@H]2N1C(=[NH2])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)/p+1/fC11H18N3O/h13H,12H2/q+1
InChI_3D	1S/C11H18N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6,12H2,2-3H3,(H,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:33cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:;;d3;;s5;s1;s5s7;s4s6;s7;s9;d2;s1s2;s2s8s9;d1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s12;/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;.867,-3.2537,0;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;1.2999,-3.5039,0;-.4327,-1.2564,0;.4339,-3.5035,0;
Duplicates	ChEBI2815_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2815_s0_p7.sdf