CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04616_p0 (4926)

Formula C₃₀H₃₆N₄

MW 452.64

InChIKey UNVOAAWEEGAXTN-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.95

logP 7.6724

PSA 49.84

MR 146.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.09269

PM7_Total_Energy_ev -4915.57768

PM7_Electronic_Energy_ev -44298.41995

PM7_Dipole_Debye 4.48351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 514.84

PM7_COSMO_Volue_cubic_ang 583.28

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.718962229738692

OPENEYE_Name ~{N}-(4-quinolyl)-~{N}'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

SMILES c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3c4ccccc4nc5c3CCCC5

Canonical_SMILES C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2

InChI 1/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)

AuxInfo 1/1/N:23,24,25,26,1,2,21,3,4,22,27,28,5,6,19,7,8,20,9,29,30,10,11,12,13,14,16,15,18,17,33,31,34,32/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;;d7s11;d8s12;d9s11;s12d13;s13;s13;s18;s19;s20s21;;s23;s23;s24;s25;s26;s27;s28;d10s14;s15d18;s16s29;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-7.8204,8.2197,0;;-7.8287,9.2285,0;0,-1.0057,0;-6.9456,7.7276,0;.8679,.5079,0;-6.9622,9.7453,0;.8679,-1.5033,0;-4.3399,8.2411,0;-4.3439,9.2498,0;-6.0833,8.234,0;1.7358,0,0;3.4735,.0022,0;-6.0873,9.2429,0;1.7371,-1.0057,0;-5.2124,7.7358,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.7403,4.7451,0;-.8729,4.2474,0;-2.6076,5.2428,0;-.0056,3.7497,0;-3.475,5.7405,0;.8618,3.2521,0;-4.3423,6.2382,0;1.7292,2.7544,0;-5.2204,9.7536,0;2.6038,-1.5046,0;-5.2097,6.7359,0;2.5965,2.2567,0;-8.2509,7.9655,0;-.4337,.2487,0;-8.2645,9.4737,0;-.4326,-1.2564,0;-6.9409,7.2276,0;.8679,1.0079,0;-6.9663,10.2453,0;.8677,-2.0033,0;-3.9062,7.9922,0;-3.9116,9.501,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-1.9891,4.3114,0;-1.4914,5.1788,0;-.6241,4.6811,0;-1.1218,3.8138,0;-2.8565,4.8091,0;-2.3588,5.6765,0;.2433,4.1834,0;-.2544,3.3161,0;-3.7238,5.3068,0;-3.2261,6.1742,0;1.1106,3.6857,0;.613,2.8184,0;-4.5912,5.8045,0;-4.0935,6.6718,0;1.978,3.1881,0;1.4803,2.3207,0;-5.642,6.4847,0;3.0289,2.5078,0;

Duplicates DB04616_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.sdf

Formula	C₃₀H₃₆N₄
MW	452.64
InChIKey	UNVOAAWEEGAXTN-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.95
logP	7.6724
PSA	49.84
MR	146.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.09269
PM7_Total_Energy_ev	-4915.57768
PM7_Electronic_Energy_ev	-44298.41995
PM7_Dipole_Debye	4.48351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	514.84
PM7_COSMO_Volue_cubic_ang	583.28
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.718962229738692
OPENEYE_Name	~{N}-(4-quinolyl)-~{N}'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
SMILES	c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3c4ccccc4nc5c3CCCC5
Canonical_SMILES	C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2
InChI	1/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
AuxInfo	1/1/N:23,24,25,26,1,2,21,3,4,22,27,28,5,6,19,7,8,20,9,29,30,10,11,12,13,14,16,15,18,17,33,31,34,32/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;;d7s11;d8s12;d9s11;s12d13;s13;s13;s18;s19;s20s21;;s23;s23;s24;s25;s26;s27;s28;d10s14;s15d18;s16s29;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:-7.8204,8.2197,0;;-7.8287,9.2285,0;0,-1.0057,0;-6.9456,7.7276,0;.8679,.5079,0;-6.9622,9.7453,0;.8679,-1.5033,0;-4.3399,8.2411,0;-4.3439,9.2498,0;-6.0833,8.234,0;1.7358,0,0;3.4735,.0022,0;-6.0873,9.2429,0;1.7371,-1.0057,0;-5.2124,7.7358,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.7403,4.7451,0;-.8729,4.2474,0;-2.6076,5.2428,0;-.0056,3.7497,0;-3.475,5.7405,0;.8618,3.2521,0;-4.3423,6.2382,0;1.7292,2.7544,0;-5.2204,9.7536,0;2.6038,-1.5046,0;-5.2097,6.7359,0;2.5965,2.2567,0;-8.2509,7.9655,0;-.4337,.2487,0;-8.2645,9.4737,0;-.4326,-1.2564,0;-6.9409,7.2276,0;.8679,1.0079,0;-6.9663,10.2453,0;.8677,-2.0033,0;-3.9062,7.9922,0;-3.9116,9.501,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-1.9891,4.3114,0;-1.4914,5.1788,0;-.6241,4.6811,0;-1.1218,3.8138,0;-2.8565,4.8091,0;-2.3588,5.6765,0;.2433,4.1834,0;-.2544,3.3161,0;-3.7238,5.3068,0;-3.2261,6.1742,0;1.1106,3.6857,0;.613,2.8184,0;-4.5912,5.8045,0;-4.0935,6.6718,0;1.978,3.1881,0;1.4803,2.3207,0;-5.642,6.4847,0;3.0289,2.5078,0;
Duplicates	DB04616_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04616_p0.sdf