CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13358_s0_p7 (11102)

Formula C₁₈H₁₉N₂

MW 263.36

InChIKey IPOBOOXFSRWSHL-WOCLIUOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.9729

PSA 35.88

MR 90.2754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.05718

PM7_Total_Energy_ev -2831.79085

PM7_Electronic_Energy_ev -21733.34679

PM7_Dipole_Debye 10.73535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.191

PM7_LUMO_Energy_ev -4.138

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 345.88

PM7_Electron_Affinity_ev 4.138

PM7_Ionization_Energy_ev 12.191

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -8.1645

PM7_Electronigativity_ev 8.1645

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 8.277543803551472

OPENEYE_Name 2-[(1~{R})-2,2-diphenylcyclopropyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc(cc1)C2(CC2C3=[NH+]CCN3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C1(C[C@H]1C1=[NH]CCN1)c1ccccc1

InChI 1/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/p+1/fC18H19N2/h19-20H/q+1

InChI_3D 1S/C18H19N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16,19-20H,11-13H2/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,14,11,12,17,13,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s13s14;s11s12s14s17;d13s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s20;s19;/rC:5.05,5.0627,0;5.8465,-.6451,0;5.5215,4.1808,0;4.0507,5.1011,0;4.8959,-.9556,0;6.0586,.3322,0;4.9883,3.3286,0;3.5175,4.2489,0;4.1498,-.282,0;5.3124,1.0058,0;3.9836,3.3584,0;4.3543,.7022,0;1.3131,.9519,0;2.1263,2.2501,0;;-.3065,.9519,0;2.2646,1.2597,0;3.0553,1.8749,0;1.0014,0,0;.5007,1.5426,0;5.3152,5.4865,0;6.2176,-.9801,0;6.0212,4.1637,0;3.8168,5.543,0;4.792,-1.4447,0;6.5345,.4854,0;5.2241,2.8877,0;3.0178,4.2681,0;3.6745,-.4373,0;5.4185,1.4945,0;1.6267,2.2678,0;2.2304,2.7391,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4986,.8178,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB13358_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.sdf

Formula	C₁₈H₁₉N₂
MW	263.36
InChIKey	IPOBOOXFSRWSHL-WOCLIUOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.9729
PSA	35.88
MR	90.2754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.05718
PM7_Total_Energy_ev	-2831.79085
PM7_Electronic_Energy_ev	-21733.34679
PM7_Dipole_Debye	10.73535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.191
PM7_LUMO_Energy_ev	-4.138
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	345.88
PM7_Electron_Affinity_ev	4.138
PM7_Ionization_Energy_ev	12.191
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-8.1645
PM7_Electronigativity_ev	8.1645
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	8.277543803551472
OPENEYE_Name	2-[(1~{R})-2,2-diphenylcyclopropyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc(cc1)C2(CC2C3=[NH+]CCN3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C1(C[C@H]1C1=[NH]CCN1)c1ccccc1
InChI	1/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/p+1/fC18H19N2/h19-20H/q+1
InChI_3D	1S/C18H19N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16,19-20H,11-13H2/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,14,11,12,17,13,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s13s14;s11s12s14s17;d13s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s20;s19;/rC:5.05,5.0627,0;5.8465,-.6451,0;5.5215,4.1808,0;4.0507,5.1011,0;4.8959,-.9556,0;6.0586,.3322,0;4.9883,3.3286,0;3.5175,4.2489,0;4.1498,-.282,0;5.3124,1.0058,0;3.9836,3.3584,0;4.3543,.7022,0;1.3131,.9519,0;2.1263,2.2501,0;;-.3065,.9519,0;2.2646,1.2597,0;3.0553,1.8749,0;1.0014,0,0;.5007,1.5426,0;5.3152,5.4865,0;6.2176,-.9801,0;6.0212,4.1637,0;3.8168,5.543,0;4.792,-1.4447,0;6.5345,.4854,0;5.2241,2.8877,0;3.0178,4.2681,0;3.6745,-.4373,0;5.4185,1.4945,0;1.6267,2.2678,0;2.2304,2.7391,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4986,.8178,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB13358_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13358_s0_p7.sdf