CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06200_p7 (5712)

Formula C₁₉H₃₄N₂

MW 290.49

InChIKey CTIRHWCPXYGDGF-RSBAHGPLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

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 3.46

logP 3.5346

PSA 8.88

MR 98.1644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 380.35053

PM7_Total_Energy_ev -3148.2534

PM7_Electronic_Energy_ev -29158.0434

PM7_Dipole_Debye 3.2704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.774

PM7_LUMO_Energy_ev -6.881

PM7_COSMO_Area_square_ang 327.1

PM7_COSMO_Volue_cubic_ang 408.94

PM7_Electron_Affinity_ev 6.881

PM7_Ionization_Energy_ev 16.774

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -11.8275

PM7_Electronigativity_ev 11.8275

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 14.140276584453654

OPENEYE_Name 3,7-bis(cyclopropylmethyl)spiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclopentane]

SMILES C1CCC2(C1)C3C[NH+](CC2C[NH+](C3)CC4CC4)CC5CC5

Canonical_SMILES C1CCC2(C1)[C@@H]1C[N@@H+](C[C@H]2C[N@@H+](C1)CC1CC1)CC1CC1

InChI 1/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/p+2/fC19H34N2/h20-21H/q+2

InChI_3D 1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/p+2/t17-,18+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,15,16,13,14,17,20,21/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1;s2;;;;;s9s11;s10s12;s3s4;s5s6;s7s8s13s14;s15;s16;s9s10s18;s11s12s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s21;/rC:;-1.0046,.0052,0;3.7818,-5.408,0;3.9511,-6.3936,0;-4.8553,-5.3728,0;-5.0331,-6.3568,0;.3056,-.957,0;-1.32,-.9488,0;-.1568,-2.9175,0;.8478,-2.9175,0;-1.8972,-2.9124,0;-.8926,-2.9124,0;-1.0245,-2.4152,0;-.0198,-2.4152,0;3.0108,-6.0478,0;-4.0899,-6.0192,0;-.5101,-1.5434,0;1.6756,-4.9165,0;-2.7449,-4.8996,0;.3404,-3.7852,0;-1.3999,-3.78,0;-.0497,.4975,0;.4896,.1015,0;-1.4931,.1117,0;-.9498,.5022,0;4.2524,-5.2392,0;3.534,-4.9737,0;3.8624,-6.8856,0;4.4511,-6.3956,0;-5.3244,-5.1999,0;-4.6037,-4.9407,0;-4.9488,-6.8497,0;-5.5331,-6.3545,0;.7634,-.7559,0;.5534,-1.3913,0;-1.5722,-1.3806,0;-1.7757,-.7431,0;-.0691,-2.4253,0;.3358,-2.8319,0;1.0989,-2.4852,0;1.2798,-3.1693,0;-2.3312,-3.1607,0;-2.1451,-2.4782,0;-1.3845,-2.8228,0;-.9766,-2.4195,0;-1.3754,-2.059,0;.336,-2.0639,0;2.759,-6.4797,0;-3.8419,-6.4534,0;1.3524,-5.298,0;1.9988,-4.535,0;-2.425,-5.2839,0;-3.0648,-4.5153,0;-.0439,-4.1051,0;-1.0184,-4.1032,0;

Duplicates DB06200_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.sdf

Formula	C₁₉H₃₄N₂
MW	290.49
InChIKey	CTIRHWCPXYGDGF-RSBAHGPLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
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	3.46
logP	3.5346
PSA	8.88
MR	98.1644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	380.35053
PM7_Total_Energy_ev	-3148.2534
PM7_Electronic_Energy_ev	-29158.0434
PM7_Dipole_Debye	3.2704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.774
PM7_LUMO_Energy_ev	-6.881
PM7_COSMO_Area_square_ang	327.1
PM7_COSMO_Volue_cubic_ang	408.94
PM7_Electron_Affinity_ev	6.881
PM7_Ionization_Energy_ev	16.774
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-11.8275
PM7_Electronigativity_ev	11.8275
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	14.140276584453654
OPENEYE_Name	3,7-bis(cyclopropylmethyl)spiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclopentane]
SMILES	C1CCC2(C1)C3C[NH+](CC2C[NH+](C3)CC4CC4)CC5CC5
Canonical_SMILES	C1CCC2(C1)[C@@H]1C[N@@H+](C[C@H]2C[N@@H+](C1)CC1CC1)CC1CC1
InChI	1/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/p+2/fC19H34N2/h20-21H/q+2
InChI_3D	1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/p+2/t17-,18+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,15,16,13,14,17,20,21/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1;s2;;;;;s9s11;s10s12;s3s4;s5s6;s7s8s13s14;s15;s16;s9s10s18;s11s12s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s21;/rC:;-1.0046,.0052,0;3.7818,-5.408,0;3.9511,-6.3936,0;-4.8553,-5.3728,0;-5.0331,-6.3568,0;.3056,-.957,0;-1.32,-.9488,0;-.1568,-2.9175,0;.8478,-2.9175,0;-1.8972,-2.9124,0;-.8926,-2.9124,0;-1.0245,-2.4152,0;-.0198,-2.4152,0;3.0108,-6.0478,0;-4.0899,-6.0192,0;-.5101,-1.5434,0;1.6756,-4.9165,0;-2.7449,-4.8996,0;.3404,-3.7852,0;-1.3999,-3.78,0;-.0497,.4975,0;.4896,.1015,0;-1.4931,.1117,0;-.9498,.5022,0;4.2524,-5.2392,0;3.534,-4.9737,0;3.8624,-6.8856,0;4.4511,-6.3956,0;-5.3244,-5.1999,0;-4.6037,-4.9407,0;-4.9488,-6.8497,0;-5.5331,-6.3545,0;.7634,-.7559,0;.5534,-1.3913,0;-1.5722,-1.3806,0;-1.7757,-.7431,0;-.0691,-2.4253,0;.3358,-2.8319,0;1.0989,-2.4852,0;1.2798,-3.1693,0;-2.3312,-3.1607,0;-2.1451,-2.4782,0;-1.3845,-2.8228,0;-.9766,-2.4195,0;-1.3754,-2.059,0;.336,-2.0639,0;2.759,-6.4797,0;-3.8419,-6.4534,0;1.3524,-5.298,0;1.9988,-4.535,0;-2.425,-5.2839,0;-3.0648,-4.5153,0;-.0439,-4.1051,0;-1.0184,-4.1032,0;
Duplicates	DB06200_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p7.sdf