CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186641_m1_p7 (2528503)

Formula C₂₅H₄₀N₃O₄

MW 446.61

InChIKey UMOZGYYAZITEJO-UKSWCNQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 2.2364

PSA 119.88

MR 128.36

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.96039

PM7_Total_Energy_ev -5342.69301

PM7_Electronic_Energy_ev -56317.71789

PM7_Dipole_Debye 41.54951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -3.866

PM7_COSMO_Area_square_ang 401.43

PM7_COSMO_Volue_cubic_ang 572.95

PM7_Electron_Affinity_ev 3.866

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 4.728

PM7_Global_Hardness_ev 2.364

PM7_Global_Softness_ev 0.4230118443316413

PM7_Chemical_Potential_ev -6.23

PM7_Electronigativity_ev 6.23

PM7_Back_Donation_Energy_ev -0.591

PM7_Electrophilicity_ev 8.20915820642978

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-azaniumylbutylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)[O-])C)C)OC(=O)NCCC[NH2+]CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O

InChI 1/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/p+1/fC25H40N3O4/h26-28H/q+1

InChI_3D 1S/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/p+2/t21-,24-,25+/m1/s1

AuxInfo 1/1/N:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,29,31,30,32/E:(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;;s19;s20;s21;s21;s22;s8s24;s23s25;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s26;s28;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;4.5662,-5.4626,0;3.6969,-5.9569,0;.9697,-5.207,0;5.4355,-4.9683,0;2.8277,-6.4512,0;.4754,-4.3377,0;1.4641,-6.0763,0;6.3048,-4.474,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;6.3603,2.4323,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;4.3191,-5.028,0;4.8134,-5.8972,0;3.9441,-6.3916,0;3.4498,-5.5223,0;1.4044,-4.9598,0;.5351,-5.4542,0;5.1883,-4.5336,0;5.6827,-5.4029,0;3.0748,-6.8859,0;2.5805,-6.0166,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;6.0576,-4.0393,0;6.5519,-4.9086,0;-.5189,-3.4652,0;1.5237,-7.1927,0;6.7394,-4.2268,0;2.2055,-7.3802,0;

Duplicates CHEMBL5186641_m1_p7;CHEMBL5221960_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.sdf

Formula	C₂₅H₄₀N₃O₄
MW	446.61
InChIKey	UMOZGYYAZITEJO-UKSWCNQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	2.2364
PSA	119.88
MR	128.36
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.96039
PM7_Total_Energy_ev	-5342.69301
PM7_Electronic_Energy_ev	-56317.71789
PM7_Dipole_Debye	41.54951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-3.866
PM7_COSMO_Area_square_ang	401.43
PM7_COSMO_Volue_cubic_ang	572.95
PM7_Electron_Affinity_ev	3.866
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	4.728
PM7_Global_Hardness_ev	2.364
PM7_Global_Softness_ev	0.4230118443316413
PM7_Chemical_Potential_ev	-6.23
PM7_Electronigativity_ev	6.23
PM7_Back_Donation_Energy_ev	-0.591
PM7_Electrophilicity_ev	8.20915820642978
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-azaniumylbutylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)[O-])C)C)OC(=O)NCCC[NH2+]CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/p+1/fC25H40N3O4/h26-28H/q+1
InChI_3D	1S/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/p+2/t21-,24-,25+/m1/s1
AuxInfo	1/1/N:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,29,31,30,32/E:(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;;s19;s20;s21;s21;s22;s8s24;s23s25;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s26;s28;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;4.5662,-5.4626,0;3.6969,-5.9569,0;.9697,-5.207,0;5.4355,-4.9683,0;2.8277,-6.4512,0;.4754,-4.3377,0;1.4641,-6.0763,0;6.3048,-4.474,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;6.3603,2.4323,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;4.3191,-5.028,0;4.8134,-5.8972,0;3.9441,-6.3916,0;3.4498,-5.5223,0;1.4044,-4.9598,0;.5351,-5.4542,0;5.1883,-4.5336,0;5.6827,-5.4029,0;3.0748,-6.8859,0;2.5805,-6.0166,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;6.0576,-4.0393,0;6.5519,-4.9086,0;-.5189,-3.4652,0;1.5237,-7.1927,0;6.7394,-4.2268,0;2.2055,-7.3802,0;
Duplicates	CHEMBL5186641_m1_p7;CHEMBL5221960_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p7.sdf