CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00804_p7 (911)

Formula C₁₉H₃₆NO₂

MW 310.5

InChIKey CURUTKGFNZGFSE-PCTRFELBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 2.9851

PSA 30.74

MR 94.3977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.75414

PM7_Total_Energy_ev -3591.62174

PM7_Electronic_Energy_ev -31370.92024

PM7_Dipole_Debye 18.34735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.712

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 365.3

PM7_COSMO_Volue_cubic_ang 430.15

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 12.712

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -8.3455

PM7_Electronigativity_ev 8.3455

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 7.975194120004581

OPENEYE_Name 2-(1-cyclohexylcyclohexanecarbonyl)oxyethyl-diethyl-ammonium

SMILES C(=O)(C1(CCCCC1)C2CCCCC2)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOC(=O)C1(CCCCC1)C1CCCCC1)CC

InChI 1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1/fC19H36NO2/h20H/q+1

InChI_3D 1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,16,17,2,3,4,5,6,7,8,9,10,11,18,19,12,1,13,20,21,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s1s10s11s12;;;s14;s15;;s18;s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-2.255,2.0104,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-.26,4.8617,0;-1.995,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-.26,3.8565,0;-1.995,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;-6.7019,1.1802,0;-6.461,-1.6379,0;-5.9371,.5359,0;-5.8167,-.8731,0;-4.5281,.6564,0;-3.8838,1.4212,0;-5.1724,-.1084,0;-1.9149,1.07,0;-3.2395,2.186,0;.321,-.3833,0;-.321,-.3833,0;-1.4485,5.7425,0;-.8065,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;.3221,2.3928,0;-7.0241,.7978,0;-6.3798,1.5626,0;-7.0843,1.5024,0;-6.8433,-1.3158,0;-6.0786,-1.9601,0;-6.7831,-2.0203,0;-5.615,.9183,0;-6.2593,.1536,0;-5.4343,-1.1953,0;-6.1991,-.551,0;-4.9105,.9786,0;-4.1457,.3343,0;-3.5014,1.0991,0;-4.2662,1.7434,0;-4.79,-.4305,0;

Duplicates DB00804_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.sdf

Formula	C₁₉H₃₆NO₂
MW	310.5
InChIKey	CURUTKGFNZGFSE-PCTRFELBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	2.9851
PSA	30.74
MR	94.3977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.75414
PM7_Total_Energy_ev	-3591.62174
PM7_Electronic_Energy_ev	-31370.92024
PM7_Dipole_Debye	18.34735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.712
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	365.3
PM7_COSMO_Volue_cubic_ang	430.15
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	12.712
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-8.3455
PM7_Electronigativity_ev	8.3455
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	7.975194120004581
OPENEYE_Name	2-(1-cyclohexylcyclohexanecarbonyl)oxyethyl-diethyl-ammonium
SMILES	C(=O)(C1(CCCCC1)C2CCCCC2)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOC(=O)C1(CCCCC1)C1CCCCC1)CC
InChI	1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1/fC19H36NO2/h20H/q+1
InChI_3D	1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,16,17,2,3,4,5,6,7,8,9,10,11,18,19,12,1,13,20,21,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s1s10s11s12;;;s14;s15;;s18;s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-2.255,2.0104,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-.26,4.8617,0;-1.995,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-.26,3.8565,0;-1.995,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;-6.7019,1.1802,0;-6.461,-1.6379,0;-5.9371,.5359,0;-5.8167,-.8731,0;-4.5281,.6564,0;-3.8838,1.4212,0;-5.1724,-.1084,0;-1.9149,1.07,0;-3.2395,2.186,0;.321,-.3833,0;-.321,-.3833,0;-1.4485,5.7425,0;-.8065,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;.3221,2.3928,0;-7.0241,.7978,0;-6.3798,1.5626,0;-7.0843,1.5024,0;-6.8433,-1.3158,0;-6.0786,-1.9601,0;-6.7831,-2.0203,0;-5.615,.9183,0;-6.2593,.1536,0;-5.4343,-1.1953,0;-6.1991,-.551,0;-4.9105,.9786,0;-4.1457,.3343,0;-3.5014,1.0991,0;-4.2662,1.7434,0;-4.79,-.4305,0;
Duplicates	DB00804_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p7.sdf